CID 28018

O-tolylaminoacetonitrile

Structural Information

Molecular Formula

C₉H₁₀N₂

SMILES

CC1=CC=CC=C1NCC#N

InChI

InChI=1S/C9H10N2/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5,11H,7H2,1H3

InChIKey

LGQSLWOZIBVRQZ-UHFFFAOYSA-N

Compound name

2-(2-methylanilino)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 146.0844 Da
Monoisotopic Mass: 1.9
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]+	147.09168	131.8
[M+Na]+	169.07362	141.4
[M-H]-	145.07712	135.2
[M+NH4]+	164.11822	151.0
[M+K]+	185.04756	138.4
[M+H-H2O]+	129.08166	119.7
[M+HCOO]-	191.08260	153.6
[M+CH3COO]-	205.09825	191.1
[M+Na-2H]-	167.05907	139.0
[M]+	146.08385	126.3
[M]-	146.08495	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe