CID 66748

94-34-8

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

CN(CCC#N)C1=CC=CC=C1

InChI

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

InChIKey

IXXLKTZOCSRXEM-UHFFFAOYSA-N

Compound name

3-(N-methylanilino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 600
Patents: 160.10005 Da
Monoisotopic Mass: 1.7
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	138.6
[M+Na]+	183.08927	150.4
[M+NH4]+	178.13387	144.4
[M+K]+	199.06321	140.3
[M-H]-	159.09277	134.8
[M+Na-2H]-	181.07472	143.9
[M]+	160.09950	138.4
[M]-	160.10060	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe