CID 22101346

4-bromo-2-methyl-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C8H8BrNO4S
SMILES
CC1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Br
InChI
InChI=1S/C8H8BrNO4S/c1-4-2-6(9)7(15(10,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H2,10,13,14)
InChIKey
OCKAOPGAXCSZIV-UHFFFAOYSA-N
Compound name
4-bromo-2-methyl-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

292.93573 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.94301 143.3
[M+Na]+ 315.92495 155.7
[M-H]- 291.92845 148.6
[M+NH4]+ 310.96955 161.9
[M+K]+ 331.89889 143.2
[M+H-H2O]+ 275.93299 143.1
[M+HCOO]- 337.93393 158.1
[M+CH3COO]- 351.94958 194.3
[M+Na-2H]- 313.91040 147.4
[M]+ 292.93518 163.2
[M]- 292.93628 163.2
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

patents stripe