CID 103875

3-methyl-5-phenylpentanenitrile

Structural Information

Molecular Formula
C12H15N
SMILES
CC(CCC1=CC=CC=C1)CC#N
InChI
InChI=1S/C12H15N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3
InChIKey
UIHGITHJVWASPE-UHFFFAOYSA-N
Compound name
3-methyl-5-phenylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1266
Patents

173.12045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12773 141.7
[M+Na]+ 196.10967 153.9
[M+NH4]+ 191.15427 147.3
[M+K]+ 212.08361 143.3
[M-H]- 172.11317 137.2
[M+Na-2H]- 194.09512 146.4
[M]+ 173.11990 141.4
[M]- 173.12100 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe