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 194.3
[M+Na]+ 467.04592 205.0
[M-H]- 443.04942 193.0
[M+NH4]+ 462.09052 202.2
[M+K]+ 483.01986 198.3
[M+H-H2O]+ 427.05396 176.8
[M+HCOO]- 489.05490 201.4
[M+CH3COO]- 503.07055 239.5
[M+Na-2H]- 465.03137 186.4
[M]+ 444.05615 187.6
[M]- 444.05725 187.6
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.