CID 3072132

3-thiophenecarboxylic acid, 4-((methylphenylamino)sulfonyl)-, methyl ester

Structural Information

Molecular Formula
C13H13NO4S2
SMILES
CN(C1=CC=CC=C1)S(=O)(=O)C2=CSC=C2C(=O)OC
InChI
InChI=1S/C13H13NO4S2/c1-14(10-6-4-3-5-7-10)20(16,17)12-9-19-8-11(12)13(15)18-2/h3-9H,1-2H3
InChIKey
IRSSBURJSNBCGB-UHFFFAOYSA-N
Compound name
methyl 4-[methyl(phenyl)sulfamoyl]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0286 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03588 170.7
[M+Na]+ 334.01782 178.5
[M-H]- 310.02132 179.0
[M+NH4]+ 329.06242 187.8
[M+K]+ 349.99176 175.5
[M+H-H2O]+ 294.02586 164.1
[M+HCOO]- 356.02680 185.6
[M+CH3COO]- 370.04245 202.8
[M+Na-2H]- 332.00327 171.5
[M]+ 311.02805 176.7
[M]- 311.02915 176.7
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.