CID 12527050

71887-28-0

Structural Information

Molecular Formula

C₁₀H₁₁BrO₃

SMILES

COC1=CC=CC(=C1CBr)C(=O)OC

InChI

InChI=1S/C10H11BrO3/c1-13-9-5-3-4-7(8(9)6-11)10(12)14-2/h3-5H,6H2,1-2H3

InChIKey

HYLGKOGJOVGRNN-UHFFFAOYSA-N

Compound name

methyl 2-(bromomethyl)-3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 194
Patents: 257.98917 Da
Monoisotopic Mass: 2.3
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]+	258.99645	146.0
[M+Na]+	280.97839	157.7
[M-H]-	256.98189	152.6
[M+NH4]+	276.02299	166.9
[M+K]+	296.95233	147.9
[M+H-H2O]+	240.98643	145.9
[M+HCOO]-	302.98737	167.5
[M+CH3COO]-	317.00302	191.9
[M+Na-2H]-	278.96384	152.1
[M]+	257.98862	168.2
[M]-	257.98972	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe