CID 6447931

3-(4-(acetyloxy)-3-ethoxy-5-((phenylthio)methyl)phenyl)-2-cyano-2-propenamide

Structural Information

Molecular Formula
C21H20N2O4S
SMILES
CCOC1=CC(=CC(=C1OC(=O)C)CSC2=CC=CC=C2)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C21H20N2O4S/c1-3-26-19-11-15(9-16(12-22)21(23)25)10-17(20(19)27-14(2)24)13-28-18-7-5-4-6-8-18/h4-11H,3,13H2,1-2H3,(H2,23,25)/b16-9+
InChIKey
ZUFVUSGNBKYJTN-CXUHLZMHSA-N
Compound name
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-(phenylsulfanylmethyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.11438 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12166 203.2
[M+Na]+ 419.10360 210.4
[M-H]- 395.10710 207.9
[M+NH4]+ 414.14820 212.6
[M+K]+ 435.07754 205.1
[M+H-H2O]+ 379.11164 188.2
[M+HCOO]- 441.11258 215.2
[M+CH3COO]- 455.12823 230.6
[M+Na-2H]- 417.08905 198.8
[M]+ 396.11383 201.9
[M]- 396.11493 201.9
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.