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

402
Patents

187.1361 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.143376 147.9
[M+Na]+ 210.125318 156.2
[M-H]- 186.128824 150.9
[M+NH4]+ 205.169923 165.7
[M+K]+ 226.099258 152.9
[M+H-H2O]+ 170.133360 135.8
[M+HCOO]- 232.134301 165.3
[M+CH3COO]- 246.149951 197.7
[M+Na-2H]- 208.110766 152.7
[M]+ 187.13555142 143.1
[M]- 187.13664858 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