CID 162935

3-bromo-4,5-dihydroxybenzoic acid

Structural Information

Molecular Formula
C7H5BrO4
SMILES
C1=C(C=C(C(=C1O)O)Br)C(=O)O
InChI
InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)
InChIKey
XCTQCHNCFZFEGN-UHFFFAOYSA-N
Compound name
3-bromo-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

85
Patents

231.93712 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.944396 136.7
[M+Na]+ 254.926338 148.8
[M-H]- 230.929844 140.0
[M+NH4]+ 249.970943 156.5
[M+K]+ 270.900278 137.5
[M+H-H2O]+ 214.934380 137.3
[M+HCOO]- 276.935321 154.8
[M+CH3COO]- 290.950971 180.2
[M+Na-2H]- 252.911786 142.1
[M]+ 231.93657142 154.2
[M]- 231.93766858 154.2
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