CID 1081929

3-[(4-iodophenyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C13H10INO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)I)C(=O)O
InChI
InChI=1S/C13H10INO4S/c14-10-4-6-11(7-5-10)15-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)
InChIKey
FJEWWICNTWMZOK-UHFFFAOYSA-N
Compound name
3-[(4-iodophenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

402.93753 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.94481 179.3
[M+Na]+ 425.92675 179.5
[M-H]- 401.93025 177.5
[M+NH4]+ 420.97135 188.7
[M+K]+ 441.90069 181.0
[M+H-H2O]+ 385.93479 168.2
[M+HCOO]- 447.93573 191.5
[M+CH3COO]- 461.95138 205.1
[M+Na-2H]- 423.91220 170.5
[M]+ 402.93698 177.7
[M]- 402.93808 177.7
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.