CID 71464220

1312772-66-9

Structural Information

Molecular Formula

C₇H₅ClN₂O₃

SMILES

C1=CC(=NC(=C1C(=O)N)Cl)C(=O)O

InChI

InChI=1S/C7H5ClN2O3/c8-5-3(6(9)11)1-2-4(10-5)7(12)13/h1-2H,(H2,9,11)(H,12,13)

InChIKey

IJUYFFSRNZOALH-UHFFFAOYSA-N

Compound name

5-carbamoyl-6-chloropyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 199.99887 Da
Monoisotopic Mass: 0.5
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]+	201.00615	135.9
[M+Na]+	222.98809	145.4
[M-H]-	198.99159	137.2
[M+NH4]+	218.03269	153.5
[M+K]+	238.96203	142.1
[M+H-H2O]+	182.99613	130.8
[M+HCOO]-	244.99707	153.4
[M+CH3COO]-	259.01272	182.0
[M+Na-2H]-	220.97354	139.8
[M]+	199.99832	136.4
[M]-	199.99942	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe