CID 34226

Acetonitrile, m-toluidino-

Structural Information

Molecular Formula

C₉H₁₀N₂

SMILES

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

InChI

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

InChIKey

MOQXGUQHBPOHDN-UHFFFAOYSA-N

Compound name

2-(3-methylanilino)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 146.0844 Da
Monoisotopic Mass: 2.1
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