CID 3481574

Cyano-(4-ethoxy-phenylthiocarbamoyl)-acetic acid ethyl ester

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
CCOC1=CC=C(C=C1)NC(=S)C(C#N)C(=O)OCC
InChI
InChI=1S/C14H16N2O3S/c1-3-18-11-7-5-10(6-8-11)16-13(20)12(9-15)14(17)19-4-2/h5-8,12H,3-4H2,1-2H3,(H,16,20)
InChIKey
DOVVRNHPJOAENT-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-(4-ethoxyanilino)-3-sulfanylidenepropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.08817 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09545 162.9
[M+Na]+ 315.07739 171.3
[M+NH4]+ 310.12199 165.7
[M+K]+ 331.05133 162.2
[M-H]- 291.08089 156.4
[M+Na-2H]- 313.06284 164.2
[M]+ 292.08762 161.6
[M]- 292.08872 161.6
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.