CID 3072131

140947-39-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.01294 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02022 163.8
[M+Na]+ 320.00216 172.7
[M+NH4]+ 315.04676 170.6
[M+K]+ 335.97610 167.1
[M-H]- 296.00566 165.6
[M+Na-2H]- 317.98761 169.1
[M]+ 297.01239 166.3
[M]- 297.01349 166.3
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.