CID 20064122

Methyl 3-bromo-5-chloro-4-hydroxybenzoate

Structural Information

Molecular Formula

C₈H₆BrClO₃

SMILES

COC(=O)C1=CC(=C(C(=C1)Br)O)Cl

InChI

InChI=1S/C8H6BrClO3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3

InChIKey

VWBVKTLKVPLPTE-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-chloro-4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 263.91888 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.92616	142.9
[M+Na]+	286.90810	147.2
[M+NH4]+	281.95270	147.3
[M+K]+	302.88204	147.6
[M-H]-	262.91160	142.6
[M+Na-2H]-	284.89355	145.7
[M]+	263.91833	142.4
[M]-	263.91943	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe