CID 6447923

Chembl520839

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)C)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C20H20N2O3S/c1-3-25-18-10-14(8-15(11-21)20(22)24)9-16(19(18)23)12-26-17-6-4-13(2)5-7-17/h4-10,23H,3,12H2,1-2H3,(H2,22,24)/b15-8+
InChIKey
IJYHDNYPTQOLNF-OVCLIPMQSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.11948 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 196.0
[M+Na]+ 391.10870 204.2
[M-H]- 367.11220 200.0
[M+NH4]+ 386.15330 206.4
[M+K]+ 407.08264 197.9
[M+H-H2O]+ 351.11674 181.8
[M+HCOO]- 413.11768 207.6
[M+CH3COO]- 427.13333 225.6
[M+Na-2H]- 389.09415 191.9
[M]+ 368.11893 193.2
[M]- 368.12003 193.2
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.