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]+ 298.020216 165.8
[M+Na]+ 320.002158 173.5
[M-H]- 296.005664 172.8
[M+NH4]+ 315.046763 182.7
[M+K]+ 335.976098 169.8
[M+H-H2O]+ 280.010200 159.7
[M+HCOO]- 342.011141 179.5
[M+CH3COO]- 356.026791 198.1
[M+Na-2H]- 317.987606 166.8
[M]+ 297.01239142 169.7
[M]- 297.01348858 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.