CID 74845

2025-40-3

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

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

InChI

InChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3

InChIKey

KCDAMWRCUXGACP-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-phenylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 2457
Patents: 201.07898 Da
Monoisotopic Mass: 2.4
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]+	202.086256	147.6
[M+Na]+	224.068198	156.2
[M-H]-	200.071704	150.5
[M+NH4]+	219.112803	164.5
[M+K]+	240.042138	152.9
[M+H-H2O]+	184.076240	134.9
[M+HCOO]-	246.077181	166.5
[M+CH3COO]-	260.092831	196.1
[M+Na-2H]-	222.053646	151.2
[M]+	201.07843142	143.4
[M]-	201.07952858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe