CID 5388520

91047-77-7

Structural Information

Molecular Formula

C₁₁H₁₁BrO₂

SMILES

CCOC(=O)/C=C/C1=CC=CC=C1Br

InChI

InChI=1S/C11H11BrO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3/b8-7+

InChIKey

OVVAHDSHDPZGMY-BQYQJAHWSA-N

Compound name

ethyl (E)-3-(2-bromophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 253.99425 Da
Monoisotopic Mass: 3.3
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]+	255.00153	147.4
[M+Na]+	276.98347	158.4
[M-H]-	252.98697	153.6
[M+NH4]+	272.02807	168.3
[M+K]+	292.95741	147.3
[M+H-H2O]+	236.99151	147.4
[M+HCOO]-	298.99245	168.7
[M+CH3COO]-	313.00810	190.3
[M+Na-2H]-	274.96892	153.6
[M]+	253.99370	167.6
[M]-	253.99480	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe