CID 6447929

2-cyano-3-(3-(((3,4-dichlorophenyl)thio)methyl)-5-ethoxy-4-hydroxyphenyl)-2-propenamide

Structural Information

Molecular Formula
C19H16Cl2N2O3S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC(=C(C=C2)Cl)Cl)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H16Cl2N2O3S/c1-2-26-17-7-11(5-12(9-22)19(23)25)6-13(18(17)24)10-27-14-3-4-15(20)16(21)8-14/h3-8,24H,2,10H2,1H3,(H2,23,25)/b12-5+
InChIKey
PTMWNAXEPJIYMT-LFYBBSHMSA-N
Compound name
(E)-2-cyano-3-[3-[(3,4-dichlorophenyl)sulfanylmethyl]-5-ethoxy-4-hydroxyphenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.02588 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.03316 187.5
[M+Na]+ 445.01510 199.5
[M+NH4]+ 440.05970 190.7
[M+K]+ 460.98904 188.1
[M-H]- 421.01860 183.3
[M+Na-2H]- 443.00055 190.1
[M]+ 422.02533 188.1
[M]- 422.02643 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.