CID 3551917

Cyano-(pyridin-2-ylthiocarbamoyl)-acetic acid ethyl ester

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
CCOC(=O)C(C#N)C(=S)NC1=CC=CC=N1
InChI
InChI=1S/C11H11N3O2S/c1-2-16-11(15)8(7-12)10(17)14-9-5-3-4-6-13-9/h3-6,8H,2H2,1H3,(H,13,14,17)
InChIKey
QKQNKXIZVDRTQF-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-(pyridin-2-ylamino)-3-sulfanylidenepropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.0572 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06448 152.9
[M+Na]+ 272.04642 161.8
[M+NH4]+ 267.09102 156.0
[M+K]+ 288.02036 152.8
[M-H]- 248.04992 146.2
[M+Na-2H]- 270.03187 155.0
[M]+ 249.05665 151.6
[M]- 249.05775 151.6
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.