CID 19769955

4-bromo-cinnamyl acetate

Structural Information

Molecular Formula

C₁₁H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C11H11BrO2/c1-9(13)14-8-2-3-10-4-6-11(12)7-5-10/h2-7H,8H2,1H3/b3-2+

InChIKey

VVZGJLGDJHCLPQ-NSCUHMNNSA-N

Compound name

[(E)-3-(4-bromophenyl)prop-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 253.99425 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]+	255.00153	146.3
[M+Na]+	276.98347	149.6
[M+NH4]+	272.02807	150.7
[M+K]+	292.95741	149.1
[M-H]-	252.98697	146.5
[M+Na-2H]-	274.96892	149.6
[M]+	253.99370	145.6
[M]-	253.99480	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe