CID 19349396

5-methyl-1,3-benzenediacetonitrile

Structural Information

Molecular Formula

C₁₁H₁₀N₂

SMILES

CC1=CC(=CC(=C1)CC#N)CC#N

InChI

InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3

InChIKey

XJCXEUYJQHPEAE-UHFFFAOYSA-N

Compound name

2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 170.0844 Da
Monoisotopic Mass: 1.6
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]+	171.091676	149.2
[M+Na]+	193.073618	159.7
[M-H]-	169.077124	153.0
[M+NH4]+	188.118223	163.0
[M+K]+	209.047558	155.8
[M+H-H2O]+	153.081660	134.6
[M+HCOO]-	215.082601	162.3
[M+CH3COO]-	229.098251	214.7
[M+Na-2H]-	191.059066	151.9
[M]+	170.08385142	142.0
[M]-	170.08494858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe