CID 58316155

Ethyl 4-bromo-2,3-dihydroxybenzoate

Structural Information

Molecular Formula
C9H9BrO4
SMILES
CCOC(=O)C1=C(C(=C(C=C1)Br)O)O
InChI
InChI=1S/C9H9BrO4/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4,11-12H,2H2,1H3
InChIKey
PSZXIAXXYJBWNW-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-2,3-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

259.9684 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.97568 145.1
[M+Na]+ 282.95762 156.8
[M-H]- 258.96112 149.3
[M+NH4]+ 278.00222 164.5
[M+K]+ 298.93156 146.0
[M+H-H2O]+ 242.96566 145.2
[M+HCOO]- 304.96660 164.0
[M+CH3COO]- 318.98225 187.5
[M+Na-2H]- 280.94307 149.9
[M]+ 259.96785 164.9
[M]- 259.96895 164.9
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