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]+ 293.095446 173.1
[M+Na]+ 315.077388 180.1
[M-H]- 291.080894 176.2
[M+NH4]+ 310.121993 186.9
[M+K]+ 331.051328 177.5
[M+H-H2O]+ 275.085430 159.5
[M+HCOO]- 337.086371 186.3
[M+CH3COO]- 351.102021 212.9
[M+Na-2H]- 313.062836 171.7
[M]+ 292.08762142 171.7
[M]- 292.08871858 171.7
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.