CID 43414692

1154914-12-1

Structural Information

Molecular Formula

C₈H₈N₂O₃

SMILES

CNC(=O)C1=CN=C(C=C1)C(=O)O

InChI

InChI=1S/C8H8N2O3/c1-9-7(11)5-2-3-6(8(12)13)10-4-5/h2-4H,1H3,(H,9,11)(H,12,13)

InChIKey

WQEOSYMENPCTCC-UHFFFAOYSA-N

Compound name

5-(methylcarbamoyl)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 180.0535 Da
Monoisotopic Mass: 0.0
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]+	181.06078	135.6
[M+Na]+	203.04272	143.0
[M-H]-	179.04622	137.0
[M+NH4]+	198.08732	153.1
[M+K]+	219.01666	141.6
[M+H-H2O]+	163.05076	129.0
[M+HCOO]-	225.05170	157.8
[M+CH3COO]-	239.06735	179.9
[M+Na-2H]-	201.02817	141.0
[M]+	180.05295	134.9
[M]-	180.05405	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe