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]+ 279.92738 139.6
[M+Na]+ 301.90932 151.7
[M-H]- 277.91282 144.7
[M+NH4]+ 296.95392 158.5
[M+K]+ 317.88326 139.3
[M+H-H2O]+ 261.91736 139.5
[M+HCOO]- 323.91830 154.8
[M+CH3COO]- 337.93395 190.2
[M+Na-2H]- 299.89477 144.8
[M]+ 278.91955 158.8
[M]- 278.92065 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