CID 21750597

149506-35-4

Structural Information

Molecular Formula

C₁₁H₁₁BrO₄

SMILES

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

InChI

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

InChIKey

UODIEONWLZBSEK-UHFFFAOYSA-N

Compound name

dimethyl 2-(4-bromophenyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 285.98407 Da
Monoisotopic Mass: 2.5
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	149.5
[M+Na]+	308.97329	151.3
[M+NH4]+	304.01789	152.6
[M+K]+	324.94723	153.3
[M-H]-	284.97679	148.4
[M+Na-2H]-	306.95874	151.5
[M]+	285.98352	148.0
[M]-	285.98462	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe