CID 2412063

722473-64-5

Structural Information

Molecular Formula
C15H13NO6S
SMILES
C1OC2=C(O1)C=C(C=C2)CNS(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C15H13NO6S/c17-15(18)11-2-1-3-12(7-11)23(19,20)16-8-10-4-5-13-14(6-10)22-9-21-13/h1-7,16H,8-9H2,(H,17,18)
InChIKey
IVKGDDMNFZIGQU-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.04636 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05364 171.4
[M+Na]+ 358.03558 178.9
[M-H]- 334.03908 179.5
[M+NH4]+ 353.08018 184.4
[M+K]+ 374.00952 177.8
[M+H-H2O]+ 318.04362 165.7
[M+HCOO]- 380.04456 186.8
[M+CH3COO]- 394.06021 203.9
[M+Na-2H]- 356.02103 177.1
[M]+ 335.04581 176.3
[M]- 335.04691 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.