CID 487966

3-oxo-3-[4-(thiazol-2-ylsulfamoyl)anilino]propanoic acid

Structural Information

Molecular Formula
C12H11N3O5S2
SMILES
C1=CC(=CC=C1NC(=O)CC(=O)O)S(=O)(=O)NC2=NC=CS2
InChI
InChI=1S/C12H11N3O5S2/c16-10(7-11(17)18)14-8-1-3-9(4-2-8)22(19,20)15-12-13-5-6-21-12/h1-6H,7H2,(H,13,15)(H,14,16)(H,17,18)
InChIKey
KTEUAMZJLTYWKP-UHFFFAOYSA-N
Compound name
3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.014 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.02128 173.9
[M+Na]+ 364.00322 179.9
[M-H]- 340.00672 177.7
[M+NH4]+ 359.04782 186.2
[M+K]+ 379.97716 175.1
[M+H-H2O]+ 324.01126 166.7
[M+HCOO]- 386.01220 186.1
[M+CH3COO]- 400.02785 204.3
[M+Na-2H]- 361.98867 176.0
[M]+ 341.01345 176.0
[M]- 341.01455 176.0
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

No patent data available for this compound.