CID 3712241

Ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

CCOC(=O)C(=C(NC1=CC=CC=C1)S)C#N

InChI

InChI=1S/C12H12N2O2S/c1-2-16-12(15)10(8-13)11(17)14-9-6-4-3-5-7-9/h3-7,14,17H,2H2,1H3

InChIKey

AOZYOXJUXRMICF-UHFFFAOYSA-N

Compound name

ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 248.06195 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]+	249.069226	163.6
[M+Na]+	271.051168	171.0
[M-H]-	247.054674	166.8
[M+NH4]+	266.095773	178.9
[M+K]+	287.025108	168.1
[M+H-H2O]+	231.059210	150.3
[M+HCOO]-	293.060151	177.2
[M+CH3COO]-	307.075801	204.7
[M+Na-2H]-	269.036616	163.5
[M]+	248.06140142	160.0
[M]-	248.06249858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.