CID 5357229

Maleylsulfathiazole

Structural Information

Molecular Formula

C₁₃H₁₁N₃O₅S₂

SMILES

C1=CC(=CC=C1NC(=O)/C=C\C(=O)O)S(=O)(=O)NC2=NC=CS2

InChI

InChI=1S/C13H11N3O5S2/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/h1-8H,(H,14,16)(H,15,17)(H,18,19)/b6-5-

InChIKey

ALXRUJOUFGNSHT-WAYWQWQTSA-N

Compound name

(Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 17
Patents: 353.014 Da
Monoisotopic Mass: -0.3
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]+	354.021276	178.2
[M+Na]+	376.003218	184.1
[M-H]-	352.006724	181.9
[M+NH4]+	371.047823	190.1
[M+K]+	391.977158	178.5
[M+H-H2O]+	336.011260	171.0
[M+HCOO]-	398.012201	190.4
[M+CH3COO]-	412.027851	205.8
[M+Na-2H]-	373.988666	179.9
[M]+	353.01345142	179.9
[M]-	353.01454858	179.9

Literature stripe

literature stripe

Patent stripe

patents stripe