CID 256834

1076-77-3

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

CC1=CC=CC=C1NCCC#N

InChI

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

InChIKey

HKGRRDVXZWWWRN-UHFFFAOYSA-N

Compound name

3-(2-methylanilino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 160.10005 Da
Monoisotopic Mass: 2.4
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]+	161.10733	137.9
[M+Na]+	183.08927	149.8
[M+NH4]+	178.13387	143.4
[M+K]+	199.06321	139.4
[M-H]-	159.09277	133.8
[M+Na-2H]-	181.07472	142.7
[M]+	160.09950	137.6
[M]-	160.10060	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe