CID 2357245

3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C15H14BrNO5S
SMILES
CCOC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C15H14BrNO5S/c1-2-22-14-7-6-11(9-13(14)16)17-23(20,21)12-5-3-4-10(8-12)15(18)19/h3-9,17H,2H2,1H3,(H,18,19)
InChIKey
RACVYGPEKAYHSA-UHFFFAOYSA-N
Compound name
3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.9776 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.98488 170.9
[M+Na]+ 421.96682 181.0
[M-H]- 397.97032 178.8
[M+NH4]+ 417.01142 185.1
[M+K]+ 437.94076 168.6
[M+H-H2O]+ 381.97486 169.2
[M+HCOO]- 443.97580 185.9
[M+CH3COO]- 457.99145 212.6
[M+Na-2H]- 419.95227 175.6
[M]+ 398.97705 193.1
[M]- 398.97815 193.1
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

No patent data available for this compound.