CID 688202

18300-89-5

Structural Information

Molecular Formula

C₁₃H₁₃NO₂

SMILES

CCOC(=O)/C(=C(\C)/C1=CC=CC=C1)/C#N

InChI

InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+

InChIKey

AJDOTEWSLNGINB-ZRDIBKRKSA-N

Compound name

ethyl (E)-2-cyano-3-phenylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 79
Patents: 215.09464 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]+	216.10192	152.6
[M+Na]+	238.08386	160.6
[M-H]-	214.08736	155.4
[M+NH4]+	233.12846	169.0
[M+K]+	254.05780	157.5
[M+H-H2O]+	198.09190	139.8
[M+HCOO]-	260.09284	170.3
[M+CH3COO]-	274.10849	199.6
[M+Na-2H]-	236.06931	154.6
[M]+	215.09409	148.1
[M]-	215.09519	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe