CID 6972

5-bromosalicylic acid

Structural Information

Molecular Formula
C7H5BrO3
SMILES
C1=CC(=C(C=C1Br)C(=O)O)O
InChI
InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey
IEJOONSLOGAXNO-UHFFFAOYSA-N
Compound name
5-bromo-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

1225
Patents

215.94221 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.94949 134.0
[M+Na]+ 238.93143 145.9
[M-H]- 214.93493 138.3
[M+NH4]+ 233.97603 154.9
[M+K]+ 254.90537 135.0
[M+H-H2O]+ 198.93947 134.7
[M+HCOO]- 260.94041 153.5
[M+CH3COO]- 274.95606 179.3
[M+Na-2H]- 236.91688 140.5
[M]+ 215.94166 151.6
[M]- 215.94276 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe