CID 12540046

3-bromo-2-hydroxy-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H7BrO3
SMILES
CC1=CC(=C(C(=C1)Br)O)C(=O)O
InChI
InChI=1S/C8H7BrO3/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,10H,1H3,(H,11,12)
InChIKey
POGDQQPHOPNJFP-UHFFFAOYSA-N
Compound name
3-bromo-2-hydroxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

229.95786 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.96514 137.8
[M+Na]+ 252.94708 150.1
[M-H]- 228.95058 142.3
[M+NH4]+ 247.99168 158.5
[M+K]+ 268.92102 139.0
[M+H-H2O]+ 212.95512 138.4
[M+HCOO]- 274.95606 156.9
[M+CH3COO]- 288.97171 183.3
[M+Na-2H]- 250.93253 143.2
[M]+ 229.95731 156.1
[M]- 229.95841 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

literature stripe

Patent stripe

patents stripe