CID 24212024

62675-34-7

Structural Information

Molecular Formula

C₁₀H₁₁ClN₂

SMILES

C1=CC(=CC=C1CNCCC#N)Cl

InChI

InChI=1S/C10H11ClN2/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5,13H,1,7-8H2

InChIKey

CCDBUCXBPBMKJY-UHFFFAOYSA-N

Compound name

3-[(4-chlorophenyl)methylamino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 194.06108 Da
Monoisotopic Mass: 1.6
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]+	195.06836	142.4
[M+Na]+	217.05030	152.5
[M-H]-	193.05380	145.4
[M+NH4]+	212.09490	160.6
[M+K]+	233.02424	147.2
[M+H-H2O]+	177.05834	130.8
[M+HCOO]-	239.05928	159.8
[M+CH3COO]-	253.07493	197.2
[M+Na-2H]-	215.03575	148.6
[M]+	194.06053	139.0
[M]-	194.06163	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe