CID 23436897

100859-32-3

Structural Information

Molecular Formula

C₆H₅ClN₂O

SMILES

C1=CN=CC(=C1C(=O)N)Cl

InChI

InChI=1S/C6H5ClN2O/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,(H2,8,10)

InChIKey

PPLLAHQNNDKXJU-UHFFFAOYSA-N

Compound name

3-chloropyridine-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 156.00903 Da
Monoisotopic Mass: 0.4
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]+	157.01631	127.0
[M+Na]+	178.99825	136.6
[M-H]-	155.00175	129.3
[M+NH4]+	174.04285	147.1
[M+K]+	194.97219	133.3
[M+H-H2O]+	139.00629	121.7
[M+HCOO]-	201.00723	146.6
[M+CH3COO]-	215.02288	175.9
[M+Na-2H]-	176.98370	133.8
[M]+	156.00848	127.0
[M]-	156.00958	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe