CID 13897357

109803-49-8

Structural Information

Molecular Formula

C₁₀H₁₀BrClO₃

SMILES

COC1=C(C=C(C(=C1)CBr)C(=O)OC)Cl

InChI

InChI=1S/C10H10BrClO3/c1-14-9-3-6(5-11)7(4-8(9)12)10(13)15-2/h3-4H,5H2,1-2H3

InChIKey

HESYIEDDICFDIU-UHFFFAOYSA-N

Compound name

methyl 2-(bromomethyl)-5-chloro-4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 291.95016 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]+	292.95744	149.4
[M+Na]+	314.93938	163.1
[M-H]-	290.94288	156.4
[M+NH4]+	309.98398	170.3
[M+K]+	330.91332	151.3
[M+H-H2O]+	274.94742	150.4
[M+HCOO]-	336.94836	166.7
[M+CH3COO]-	350.96401	196.5
[M+Na-2H]-	312.92483	154.8
[M]+	291.94961	173.9
[M]-	291.95071	173.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe