CID 5941457

St-638

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H18N2O3S/c1-2-24-17-10-13(8-14(11-20)19(21)23)9-15(18(17)22)12-25-16-6-4-3-5-7-16/h3-10,22H,2,12H2,1H3,(H2,21,23)/b14-8+
InChIKey
YKLMGKWXBLSKPK-RIYZIHGNSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

29
Patents

354.10382 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 179.2
[M+Na]+ 377.09304 189.5
[M+NH4]+ 372.13764 182.0
[M+K]+ 393.06698 178.9
[M-H]- 353.09654 174.7
[M+Na-2H]- 375.07849 182.0
[M]+ 354.10327 178.8
[M]- 354.10437 178.8
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

patents stripe