CID 5354304

Phenethyl crotonate

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C/C=C/C(=O)OCCC1=CC=CC=C1

InChI

InChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+

InChIKey

DVHGIHSWUYRIPZ-QHHAFSJGSA-N

Compound name

2-phenylethyl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 179
Patents: 190.09938 Da
Monoisotopic Mass: 3.1
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]+	191.10666	143.2
[M+Na]+	213.08860	155.5
[M+NH4]+	208.13320	151.2
[M+K]+	229.06254	148.3
[M-H]-	189.09210	144.8
[M+Na-2H]-	211.07405	149.7
[M]+	190.09883	145.3
[M]-	190.09993	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe