CID 5357002

Phenethyl tiglate

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

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

InChI

InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+

InChIKey

KVMWYGAYARXPOL-QDEBKDIKSA-N

Compound name

2-phenylethyl (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 481
Patents: 204.11504 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]+	205.12232	147.2
[M+Na]+	227.10426	153.2
[M-H]-	203.10776	150.4
[M+NH4]+	222.14886	166.2
[M+K]+	243.07820	151.1
[M+H-H2O]+	187.11230	141.0
[M+HCOO]-	249.11324	169.4
[M+CH3COO]-	263.12889	186.0
[M+Na-2H]-	225.08971	150.8
[M]+	204.11449	148.7
[M]-	204.11559	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe