CID 116936

Benzenesulfonic acid, 4-(2-(3-(aminocarbonyl)-6-hydroxy-4-methyl-2-oxo-1(2h)-pyridinyl)ethyl)-

Structural Information

Molecular Formula
C15H16N2O6S
SMILES
CC1=CC(=O)N(C(=C1C(=O)N)O)CCC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C15H16N2O6S/c1-9-8-12(18)17(15(20)13(9)14(16)19)7-6-10-2-4-11(5-3-10)24(21,22)23/h2-5,8,20H,6-7H2,1H3,(H2,16,19)(H,21,22,23)
InChIKey
JUPVFOVWMCZQAQ-UHFFFAOYSA-N
Compound name
4-[2-(3-carbamoyl-2-hydroxy-4-methyl-6-oxopyridin-1-yl)ethyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

352.0729 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08018 177.0
[M+Na]+ 375.06212 185.5
[M-H]- 351.06562 180.2
[M+NH4]+ 370.10672 187.2
[M+K]+ 391.03606 180.6
[M+H-H2O]+ 335.07016 169.4
[M+HCOO]- 397.07110 190.9
[M+CH3COO]- 411.08675 208.8
[M+Na-2H]- 373.04757 177.5
[M]+ 352.07235 180.1
[M]- 352.07345 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe