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
3
Annotation Hits

0
References

1348
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 140.8
[M+Na]+ 196.10967 149.1
[M-H]- 172.11317 143.6
[M+NH4]+ 191.15427 159.0
[M+K]+ 212.08361 145.6
[M+H-H2O]+ 156.11771 128.4
[M+HCOO]- 218.11865 159.9
[M+CH3COO]- 232.13430 194.7
[M+Na-2H]- 194.09512 145.9
[M]+ 173.11990 136.1
[M]- 173.12100 136.1
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