CID 3072133

140947-42-8

Structural Information

Molecular Formula
C12H11NO4S2
SMILES
CN(C1=CC=CC=C1)S(=O)(=O)C2=CSC=C2C(=O)O
InChI
InChI=1S/C12H11NO4S2/c1-13(9-5-3-2-4-6-9)19(16,17)11-8-18-7-10(11)12(14)15/h2-8H,1H3,(H,14,15)
InChIKey
SKRYGNMPKTVHFS-UHFFFAOYSA-N
Compound name
4-[methyl(phenyl)sulfamoyl]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.01294 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02022 165.8
[M+Na]+ 320.00216 173.5
[M-H]- 296.00566 172.8
[M+NH4]+ 315.04676 182.7
[M+K]+ 335.97610 169.8
[M+H-H2O]+ 280.01020 159.7
[M+HCOO]- 342.01114 179.5
[M+CH3COO]- 356.02679 198.1
[M+Na-2H]- 317.98761 166.8
[M]+ 297.01239 169.7
[M]- 297.01349 169.7
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.