CID 6447926

107788-00-1

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
COC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C18H16N2O3S/c1-23-16-9-12(7-13(10-19)18(20)22)8-14(17(16)21)11-24-15-5-3-2-4-6-15/h2-9,21H,11H2,1H3,(H2,20,22)/b13-7+
InChIKey
FOGXCBUSKWTDKV-NTUHNPAUSA-N
Compound name
(E)-2-cyano-3-[4-hydroxy-3-methoxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

340.08817 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09545 175.3
[M+Na]+ 363.07739 185.8
[M+NH4]+ 358.12199 178.3
[M+K]+ 379.05133 175.4
[M-H]- 339.08089 170.9
[M+Na-2H]- 361.06284 178.3
[M]+ 340.08762 175.0
[M]- 340.08872 175.0
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