CID 97799

2-phenylhexanenitrile

Structural Information

Molecular Formula
C12H15N
SMILES
CCCCC(C#N)C1=CC=CC=C1
InChI
InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
InChIKey
OTERUZJEJFMEEB-UHFFFAOYSA-N
Compound name
2-phenylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

138
Patents

173.12045 Da
Monoisotopic Mass

3.6
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