CID 975146

3-[methyl(phenyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C14H13NO4S
SMILES
CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C14H13NO4S/c1-15(12-7-3-2-4-8-12)20(18,19)13-9-5-6-11(10-13)14(16)17/h2-10H,1H3,(H,16,17)
InChIKey
IGPBIKWXWPLGGT-UHFFFAOYSA-N
Compound name
3-[methyl(phenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

291.05652 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.063796 162.6
[M+Na]+ 314.045738 169.4
[M-H]- 290.049244 169.6
[M+NH4]+ 309.090343 177.6
[M+K]+ 330.019678 166.5
[M+H-H2O]+ 274.053780 155.2
[M+HCOO]- 336.054721 180.6
[M+CH3COO]- 350.070371 199.8
[M+Na-2H]- 312.031186 166.5
[M]+ 291.05597142 165.4
[M]- 291.05706858 165.4
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

patents stripe