CID 156605

2,2,4-trimethyl-4-phenyl-butane-nitrile

Structural Information

Molecular Formula
C13H17N
SMILES
CC(CC(C)(C)C#N)C1=CC=CC=C1
InChI
InChI=1S/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3
InChIKey
GWCCFAFCQHECBM-UHFFFAOYSA-N
Compound name
2,2-dimethyl-4-phenylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

357
Patents

187.1361 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.14338 147.9
[M+Na]+ 210.12532 156.2
[M-H]- 186.12882 150.9
[M+NH4]+ 205.16992 165.7
[M+K]+ 226.09926 152.9
[M+H-H2O]+ 170.13336 135.8
[M+HCOO]- 232.13430 165.3
[M+CH3COO]- 246.14995 197.7
[M+Na-2H]- 208.11077 152.7
[M]+ 187.13555 143.1
[M]- 187.13665 143.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe