CID 11658908

Methyl 3-(4-bromomethyl)cinnamate

Structural Information

Molecular Formula

C₁₁H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3/b7-6+

InChIKey

ZSRCGGBALFGALF-VOTSOKGWSA-N

Compound name

methyl (E)-3-[4-(bromomethyl)phenyl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 328
Patents: 253.99425 Da
Monoisotopic Mass: 3.2
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]+	255.001526	147.4
[M+Na]+	276.983468	158.4
[M-H]-	252.986974	153.6
[M+NH4]+	272.028073	168.3
[M+K]+	292.957408	147.3
[M+H-H2O]+	236.991510	147.4
[M+HCOO]-	298.992451	168.7
[M+CH3COO]-	313.008101	190.3
[M+Na-2H]-	274.968916	153.6
[M]+	253.99370142	167.6
[M]-	253.99479858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe