CID 684905

3-(benzylsulfamoyl)benzoic acid

Structural Information

Molecular Formula
C14H13NO4S
SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)20(18,19)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)
InChIKey
IPSYRXPRMAIAKO-UHFFFAOYSA-N
Compound name
3-(benzylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

291.05652 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.063796 162.9
[M+Na]+ 314.045738 169.6
[M-H]- 290.049244 168.4
[M+NH4]+ 309.090343 177.3
[M+K]+ 330.019678 165.2
[M+H-H2O]+ 274.053780 155.7
[M+HCOO]- 336.054721 180.4
[M+CH3COO]- 350.070371 196.5
[M+Na-2H]- 312.031186 167.4
[M]+ 291.05597142 164.4
[M]- 291.05706858 164.4
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