CID 17480353

4-bromo-3-[methyl(phenyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C14H12BrNO4S
SMILES
CN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C14H12BrNO4S/c1-16(11-5-3-2-4-6-11)21(19,20)13-9-10(14(17)18)7-8-12(13)15/h2-9H,1H3,(H,17,18)
InChIKey
MDJTWFKHYMOLDR-UHFFFAOYSA-N
Compound name
4-bromo-3-[methyl(phenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.96704 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.974316 164.0
[M+Na]+ 391.956258 174.4
[M-H]- 367.959764 173.4
[M+NH4]+ 387.000863 179.9
[M+K]+ 407.930198 162.9
[M+H-H2O]+ 351.964300 162.7
[M+HCOO]- 413.965241 179.7
[M+CH3COO]- 427.980891 209.6
[M+Na-2H]- 389.941706 169.0
[M]+ 368.96649142 185.5
[M]- 368.96758858 185.5
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.