CID 1051517

Methyl 5-bromo-2-hydroxy-4-methoxybenzoate

Structural Information

Molecular Formula
C9H9BrO4
SMILES
COC1=C(C=C(C(=C1)O)C(=O)OC)Br
InChI
InChI=1S/C9H9BrO4/c1-13-8-4-7(11)5(3-6(8)10)9(12)14-2/h3-4,11H,1-2H3
InChIKey
WLCVGKZBHDBQJN-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-hydroxy-4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

259.9684 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.97568 143.9
[M+Na]+ 282.95762 156.2
[M-H]- 258.96112 149.6
[M+NH4]+ 278.00222 164.1
[M+K]+ 298.93156 146.3
[M+H-H2O]+ 242.96566 144.0
[M+HCOO]- 304.96660 164.4
[M+CH3COO]- 318.98225 189.8
[M+Na-2H]- 280.94307 149.4
[M]+ 259.96785 165.6
[M]- 259.96895 165.6
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