CID 3077603

3-pyridinecarboxylic acid, 5-(aminocarbonyl)-6-((4-bromophenyl)amino)-2-methyl-, sodium salt

Structural Information

Molecular Formula
C14H12BrN3O3
SMILES
CC1=NC(=C(C=C1C(=O)O)C(=O)N)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C14H12BrN3O3/c1-7-10(14(20)21)6-11(12(16)19)13(17-7)18-9-4-2-8(15)3-5-9/h2-6H,1H3,(H2,16,19)(H,17,18)(H,20,21)
InChIKey
URLKHBHAOPUFQI-UHFFFAOYSA-N
Compound name
6-(4-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0062 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.01348 168.4
[M+Na]+ 371.99542 178.2
[M-H]- 347.99892 174.9
[M+NH4]+ 367.04002 182.3
[M+K]+ 387.96936 165.8
[M+H-H2O]+ 332.00346 165.3
[M+HCOO]- 394.00440 187.5
[M+CH3COO]- 408.02005 211.6
[M+Na-2H]- 369.98087 171.5
[M]+ 349.00565 185.3
[M]- 349.00675 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.