CID 6447922

Chembl483232

Structural Information

Molecular Formula
C20H20N2O4S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=CC(=C2)OC)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C20H20N2O4S/c1-3-26-18-9-13(7-14(11-21)20(22)24)8-15(19(18)23)12-27-17-6-4-5-16(10-17)25-2/h4-10,23H,3,12H2,1-2H3,(H2,22,24)/b14-7+
InChIKey
WZZYKYGLTRDTLP-VGOFMYFVSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(3-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.11438 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12166 185.1
[M+Na]+ 407.10360 195.1
[M+NH4]+ 402.14820 187.2
[M+K]+ 423.07754 184.9
[M-H]- 383.10710 180.2
[M+Na-2H]- 405.08905 187.2
[M]+ 384.11383 184.5
[M]- 384.11493 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.