CID 2161805

775310-75-3

Structural Information

Molecular Formula
C14H11NO6S
SMILES
C1OC2=C(O1)C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C14H11NO6S/c16-14(17)9-2-1-3-11(6-9)22(18,19)15-10-4-5-12-13(7-10)21-8-20-12/h1-7,15H,8H2,(H,16,17)
InChIKey
MZAMQYQULKHFKP-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

321.0307 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.03798 166.9
[M+Na]+ 344.01992 174.9
[M-H]- 320.02342 175.2
[M+NH4]+ 339.06452 180.5
[M+K]+ 359.99386 174.0
[M+H-H2O]+ 304.02796 161.4
[M+HCOO]- 366.02890 182.6
[M+CH3COO]- 380.04455 201.0
[M+Na-2H]- 342.00537 173.0
[M]+ 321.03015 171.5
[M]- 321.03125 171.5
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.