CID 2726578

4-chloro-n-(cyanomethyl)benzamide

Structural Information

Molecular Formula

C₉H₇ClN₂O

SMILES

C1=CC(=CC=C1C(=O)NCC#N)Cl

InChI

InChI=1S/C9H7ClN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,6H2,(H,12,13)

InChIKey

PUWBYORMPOABDI-UHFFFAOYSA-N

Compound name

4-chloro-N-(cyanomethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 194.02469 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]+	195.03197	142.4
[M+Na]+	217.01391	152.8
[M-H]-	193.01741	145.7
[M+NH4]+	212.05851	160.4
[M+K]+	232.98785	148.2
[M+H-H2O]+	177.02195	130.9
[M+HCOO]-	239.02289	159.5
[M+CH3COO]-	253.03854	195.6
[M+Na-2H]-	214.99936	147.7
[M]+	194.02414	138.6
[M]-	194.02524	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe