CID 768575

Ethyl 2-cyano-3-(2,4-dichlorophenyl)acrylate

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₂

SMILES

CCOC(=O)/C(=C/C1=C(C=C(C=C1)Cl)Cl)/C#N

InChI

InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-6H,2H2,1H3/b9-5+

InChIKey

HDHAZBAICIKTCX-WEVVVXLNSA-N

Compound name

ethyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 269.00104 Da
Monoisotopic Mass: 3.0
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]+	270.008316	156.3
[M+Na]+	291.990258	168.0
[M-H]-	267.993764	159.4
[M+NH4]+	287.034863	172.7
[M+K]+	307.964198	161.5
[M+H-H2O]+	251.998300	146.0
[M+HCOO]-	313.999241	166.9
[M+CH3COO]-	328.014891	205.5
[M+Na-2H]-	289.975706	157.9
[M]+	269.00049142	155.9
[M]-	269.00158858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe