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 160.7
[M+Na]+ 272.04642 168.1
[M-H]- 248.04992 162.5
[M+NH4]+ 267.09102 174.6
[M+K]+ 288.02036 165.7
[M+H-H2O]+ 232.05446 146.6
[M+HCOO]- 294.05540 173.4
[M+CH3COO]- 308.07105 204.3
[M+Na-2H]- 270.03187 161.3
[M]+ 249.05665 157.1
[M]- 249.05775 157.1
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.