CID 6447920

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

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CCOC1=CC(=CC(=C1O)CSCCCC2=CC=CC=C2)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C22H24N2O3S/c1-2-27-20-13-17(11-18(14-23)22(24)26)12-19(21(20)25)15-28-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13,25H,2,6,9-10,15H2,1H3,(H2,24,26)/b18-11+
InChIKey
SIFQPDIKSVKIFW-WOJGMQOQSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-(3-phenylpropylsulfanylmethyl)phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.15076 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 203.3
[M+Na]+ 419.13998 210.0
[M-H]- 395.14348 206.6
[M+NH4]+ 414.18458 212.4
[M+K]+ 435.11392 203.2
[M+H-H2O]+ 379.14802 188.5
[M+HCOO]- 441.14896 214.4
[M+CH3COO]- 455.16461 229.7
[M+Na-2H]- 417.12543 199.1
[M]+ 396.15021 200.7
[M]- 396.15131 200.7
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.