CID 11053451

252955-18-3

Structural Information

Molecular Formula
C8H7BrO3
SMILES
CC1=C(C=CC(=C1C(=O)O)O)Br
InChI
InChI=1S/C8H7BrO3/c1-4-5(9)2-3-6(10)7(4)8(11)12/h2-3,10H,1H3,(H,11,12)
InChIKey
AJXOCFKDIBBTJK-UHFFFAOYSA-N
Compound name
3-bromo-6-hydroxy-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
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

No literature data available for this compound.

Patent stripe

patents stripe