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]+ 369.97432 164.0
[M+Na]+ 391.95626 174.4
[M-H]- 367.95976 173.4
[M+NH4]+ 387.00086 179.9
[M+K]+ 407.93020 162.9
[M+H-H2O]+ 351.96430 162.7
[M+HCOO]- 413.96524 179.7
[M+CH3COO]- 427.98089 209.6
[M+Na-2H]- 389.94171 169.0
[M]+ 368.96649 185.5
[M]- 368.96759 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.