CID 20814722

145908-29-8

Structural Information

Molecular Formula

C₉H₈BrClO₂

SMILES

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

InChI

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

InChIKey

LGLIPOQXOPCFRN-UHFFFAOYSA-N

Compound name

methyl 2-(bromomethyl)-4-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 261.9396 Da
Monoisotopic Mass: 3.0
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	143.2
[M+Na]+	284.92882	156.6
[M-H]-	260.93232	150.0
[M+NH4]+	279.97342	165.0
[M+K]+	300.90276	144.5
[M+H-H2O]+	244.93686	144.5
[M+HCOO]-	306.93780	160.6
[M+CH3COO]-	320.95345	190.7
[M+Na-2H]-	282.91427	149.7
[M]+	261.93905	165.7
[M]-	261.94015	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe