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

45
Patents

243.97351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98079 141.5
[M+Na]+ 266.96273 154.2
[M-H]- 242.96623 146.1
[M+NH4]+ 262.00733 161.9
[M+K]+ 282.93667 142.9
[M+H-H2O]+ 226.97077 142.1
[M+HCOO]- 288.97171 160.2
[M+CH3COO]- 302.98736 187.3
[M+Na-2H]- 264.94818 145.7
[M]+ 243.97296 160.4
[M]- 243.97406 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