CID 5315

Succinylsulfathiazole

Structural Information

Molecular Formula
C13H13N3O5S2
SMILES
C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2
InChI
InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)
InChIKey
SKVLYVHULOWXTD-UHFFFAOYSA-N
Compound name
4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

96
References

2760
Patents

355.02966 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.036936 177.9
[M+Na]+ 378.018878 183.4
[M-H]- 354.022384 181.5
[M+NH4]+ 373.063483 189.7
[M+K]+ 393.992818 178.4
[M+H-H2O]+ 338.026920 170.6
[M+HCOO]- 400.027861 189.9
[M+CH3COO]- 414.043511 207.2
[M+Na-2H]- 376.004326 179.6
[M]+ 355.02911142 180.4
[M]- 355.03020858 180.4
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

patents stripe