CID 641313

14561-93-4

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₂

SMILES

CCOC(=O)/C(=C/C1=CC=CC=C1Cl)/C#N

InChI

InChI=1S/C12H10ClNO2/c1-2-16-12(15)10(8-14)7-9-5-3-4-6-11(9)13/h3-7H,2H2,1H3/b10-7+

InChIKey

AZFSDKAHBOTEAG-JXMROGBWSA-N

Compound name

ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 235.04001 Da
Monoisotopic Mass: 2.6
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]+	236.04729	152.1
[M+Na]+	258.02923	162.5
[M-H]-	234.03273	155.3
[M+NH4]+	253.07383	169.0
[M+K]+	274.00317	157.3
[M+H-H2O]+	218.03727	140.5
[M+HCOO]-	280.03821	167.1
[M+CH3COO]-	294.05386	200.5
[M+Na-2H]-	256.01468	154.8
[M]+	235.03946	150.2
[M]-	235.04056	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe