KEGG   COMPOUND: C04469
Entry
C04469                      Compound                               
Name
(+/-)-2-(4'-Isobutylphenyl)propionitrile
Formula
C13H17N
Exact mass
187.1361
Mol weight
187.2808
Structure
Other DBs
CAS: 99148-34-2
PubChem: 7092
ChEBI: 27415
NIKKAJI: J2.751.160K
LinkDB
KCF data

ATOM        14
            1   C8y C    30.0822  -15.5624
            2   C8x C    30.1295  -16.9668
            3   C8x C    28.8565  -14.8931
            4   C1b C    31.2809  -14.8311
            5   C8x C    28.9284  -17.6894
            6   C8x C    27.6636  -15.6276
            7   C1c C    32.5098  -15.4945
            8   C8y C    27.6268  -17.0169
            9   C1a C    33.7028  -14.7602
            10  C1a C    32.4756  -16.8927
            11  C1c C    26.5013  -17.7428
            12  C3b C    25.2756  -17.0735
            13  C1a C    26.5340  -19.1466
            14  N3a N    24.0442  -16.4011
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 3
            14    6   8 2

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