CID 6447934

Chembl483233

Structural Information

Molecular Formula
C19H18N2O4S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)O)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H18N2O4S/c1-2-25-17-9-12(7-13(10-20)19(21)24)8-14(18(17)23)11-26-16-5-3-15(22)4-6-16/h3-9,22-23H,2,11H2,1H3,(H2,21,24)/b13-7+
InChIKey
YMONKAACCNVIKX-NTUHNPAUSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.09872 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10600 181.5
[M+Na]+ 393.08794 191.2
[M+NH4]+ 388.13254 183.5
[M+K]+ 409.06188 181.5
[M-H]- 369.09144 176.2
[M+Na-2H]- 391.07339 183.3
[M]+ 370.09817 180.7
[M]- 370.09927 180.7
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.