CID 6447919

2-cyano-3-(3-ethoxy-4-hydroxy-5-(((pentafluorophenyl)thio)methyl)phenyl)-2-propenamide

Structural Information

Molecular Formula
C19H13F5N2O3S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=C(C(=C(C(=C2F)F)F)F)F)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H13F5N2O3S/c1-2-29-11-5-8(3-9(6-25)19(26)28)4-10(17(11)27)7-30-18-15(23)13(21)12(20)14(22)16(18)24/h3-5,27H,2,7H2,1H3,(H2,26,28)/b9-3+
InChIKey
RDDLNFZYIZUCGB-YCRREMRBSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.0567 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.06398 193.4
[M+Na]+ 467.04592 200.1
[M+NH4]+ 462.09052 192.3
[M+K]+ 483.01986 191.1
[M-H]- 443.04942 182.9
[M+Na-2H]- 465.03137 191.3
[M]+ 444.05615 190.6
[M]- 444.05725 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.