CID 53402612

Dtxsid30695044

Structural Information

Molecular Formula

C₁₃H₁₃NO₂

SMILES

CCOC(=O)C(=CC1=CC(=CC=C1)C#N)C

InChI

InChI=1S/C13H13NO2/c1-3-16-13(15)10(2)7-11-5-4-6-12(8-11)9-14/h4-8H,3H2,1-2H3

InChIKey

QJDAMUGGTNWDHJ-UHFFFAOYSA-N

Compound name

ethyl 3-(3-cyanophenyl)-2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 215.09464 Da
Monoisotopic Mass: 2.7
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]+	216.10192	149.5
[M+Na]+	238.08386	160.8
[M+NH4]+	233.12846	153.4
[M+K]+	254.05780	151.7
[M-H]-	214.08736	143.4
[M+Na-2H]-	236.06931	152.4
[M]+	215.09409	148.4
[M]-	215.09519	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe