CID 6447921

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

Structural Information

Molecular Formula
C20H20N2O4S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2OC)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C20H20N2O4S/c1-3-26-17-10-13(8-14(11-21)20(22)24)9-15(19(17)23)12-27-18-7-5-4-6-16(18)25-2/h4-10,23H,3,12H2,1-2H3,(H2,22,24)/b14-8+
InChIKey
AGMMJYVSVFEHBT-RIYZIHGNSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(2-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.11438 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12166 198.2
[M+Na]+ 407.10360 206.1
[M-H]- 383.10710 202.1
[M+NH4]+ 402.14820 207.9
[M+K]+ 423.07754 200.6
[M+H-H2O]+ 367.11164 183.8
[M+HCOO]- 429.11258 210.0
[M+CH3COO]- 443.12823 227.6
[M+Na-2H]- 405.08905 194.4
[M]+ 384.11383 196.6
[M]- 384.11493 196.6
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.