CID 5091490

60935-39-9

Structural Information

Molecular Formula
C9H9BrO3
SMILES
CC1=CC(=C(C(=C1C(=O)O)Br)O)C
InChI
InChI=1S/C9H9BrO3/c1-4-3-5(2)8(11)7(10)6(4)9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKey
UJURUKHDVMRIPH-UHFFFAOYSA-N
Compound name
2-bromo-3-hydroxy-4,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

243.97351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.980786 141.5
[M+Na]+ 266.962728 154.2
[M-H]- 242.966234 146.1
[M+NH4]+ 262.007333 161.9
[M+K]+ 282.936668 142.9
[M+H-H2O]+ 226.970770 142.1
[M+HCOO]- 288.971711 160.2
[M+CH3COO]- 302.987361 187.3
[M+Na-2H]- 264.948176 145.7
[M]+ 243.97296142 160.4
[M]- 243.97405858 160.4
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