CID 109465

Gamma-methylbenzenehexanenitrile

Structural Information

Molecular Formula
C13H17N
SMILES
CC(CCC#N)CCC1=CC=CC=C1
InChI
InChI=1S/C13H17N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKey
MJQFJAHXUKARCW-UHFFFAOYSA-N
Compound name
4-methyl-6-phenylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

187.1361 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.14338 144.8
[M+Na]+ 210.12532 152.8
[M-H]- 186.12882 147.4
[M+NH4]+ 205.16992 162.5
[M+K]+ 226.09926 149.0
[M+H-H2O]+ 170.13336 132.2
[M+HCOO]- 232.13430 163.7
[M+CH3COO]- 246.14995 197.4
[M+Na-2H]- 208.11077 149.4
[M]+ 187.13555 140.5
[M]- 187.13665 140.5
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