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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe