CID 657106

3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H9NO7S2
SMILES
C1=CC(=C(C=C1C(=O)O)O)NS(=O)(=O)C2=C(SC=C2)C(=O)O
InChI
InChI=1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)
InChIKey
RDPXXOOKKRIKFN-UHFFFAOYSA-N
Compound name
3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.98206 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.98934 172.2
[M+Na]+ 365.97128 178.7
[M-H]- 341.97478 175.0
[M+NH4]+ 361.01588 184.7
[M+K]+ 381.94522 173.9
[M+H-H2O]+ 325.97932 166.6
[M+HCOO]- 387.98026 181.9
[M+CH3COO]- 401.99591 200.0
[M+Na-2H]- 363.95673 172.4
[M]+ 342.98151 174.8
[M]- 342.98261 174.8
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.