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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 163.6
[M+Na]+ 271.05117 171.0
[M-H]- 247.05467 166.8
[M+NH4]+ 266.09577 178.9
[M+K]+ 287.02511 168.1
[M+H-H2O]+ 231.05921 150.3
[M+HCOO]- 293.06015 177.2
[M+CH3COO]- 307.07580 204.7
[M+Na-2H]- 269.03662 163.5
[M]+ 248.06140 160.0
[M]- 248.06250 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.