CID 84694109

3-bromo-4-hydroxy-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H7BrO3
SMILES
CC1=CC(=CC(=C1O)Br)C(=O)O
InChI
InChI=1S/C8H7BrO3/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3,10H,1H3,(H,11,12)
InChIKey
RJZDNDUMUXIJQA-UHFFFAOYSA-N
Compound name
3-bromo-4-hydroxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

229.95786 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.965136 137.8
[M+Na]+ 252.947078 150.1
[M-H]- 228.950584 142.3
[M+NH4]+ 247.991683 158.5
[M+K]+ 268.921018 139.0
[M+H-H2O]+ 212.955120 138.4
[M+HCOO]- 274.956061 156.9
[M+CH3COO]- 288.971711 183.3
[M+Na-2H]- 250.932526 143.2
[M]+ 229.95731142 156.1
[M]- 229.95840858 156.1
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