CID 20310685

2-bromomethyl-terephthalic acid dimethyl ester

Structural Information

Molecular Formula

C₁₁H₁₁BrO₄

SMILES

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

InChI

InChI=1S/C11H11BrO4/c1-15-10(13)7-3-4-9(11(14)16-2)8(5-7)6-12/h3-5H,6H2,1-2H3

InChIKey

UTIKNGRWJJKNBJ-UHFFFAOYSA-N

Compound name

dimethyl 2-(bromomethyl)benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 285.98407 Da
Monoisotopic Mass: 2.2
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]+	286.99135	151.8
[M+Na]+	308.97329	163.0
[M-H]-	284.97679	158.3
[M+NH4]+	304.01789	171.4
[M+K]+	324.94723	153.4
[M+H-H2O]+	268.98133	151.4
[M+HCOO]-	330.98227	172.4
[M+CH3COO]-	344.99792	196.0
[M+Na-2H]-	306.95874	156.3
[M]+	285.98352	174.3
[M]-	285.98462	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe