CID 13145700

3-bromo-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C7H6BrNO4S
SMILES
C1=C(C=C(C=C1S(=O)(=O)N)Br)C(=O)O
InChI
InChI=1S/C7H6BrNO4S/c8-5-1-4(7(10)11)2-6(3-5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
InChIKey
FAVKCYMTHGESLZ-UHFFFAOYSA-N
Compound name
3-bromo-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.9201 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.927376 139.6
[M+Na]+ 301.909318 151.7
[M-H]- 277.912824 144.7
[M+NH4]+ 296.953923 158.5
[M+K]+ 317.883258 139.3
[M+H-H2O]+ 261.917360 139.5
[M+HCOO]- 323.918301 154.8
[M+CH3COO]- 337.933951 190.2
[M+Na-2H]- 299.894766 144.8
[M]+ 278.91955142 158.8
[M]- 278.92064858 158.8
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