CID 119683

N-cyanoethyl-m-toluidine

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

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

InChI

InChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3

InChIKey

VUUHXRVVDUAGOL-UHFFFAOYSA-N

Compound name

3-(3-methylanilino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 62
Patents: 160.10005 Da
Monoisotopic Mass: 2.5
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]+	161.107326	135.8
[M+Na]+	183.089268	145.0
[M-H]-	159.092774	139.0
[M+NH4]+	178.133873	154.4
[M+K]+	199.063208	141.8
[M+H-H2O]+	143.097310	123.4
[M+HCOO]-	205.098251	157.2
[M+CH3COO]-	219.113901	193.8
[M+Na-2H]-	181.074716	142.5
[M]+	160.09950142	130.6
[M]-	160.10059858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe