CID 57944070

Methyl 5-(bromomethyl)-2-chlorobenzoate

Structural Information

Molecular Formula

C₉H₈BrClO₂

SMILES

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

InChI

InChI=1S/C9H8BrClO2/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4H,5H2,1H3

InChIKey

CATAJHNFXWLJRA-UHFFFAOYSA-N

Compound name

methyl 5-(bromomethyl)-2-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 261.9396 Da
Monoisotopic Mass: 2.9
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]+	262.94688	143.8
[M+Na]+	284.92882	148.5
[M+NH4]+	279.97342	148.9
[M+K]+	300.90276	147.8
[M-H]-	260.93232	144.3
[M+Na-2H]-	282.91427	147.5
[M]+	261.93905	143.7
[M]-	261.94015	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe