CID 6447917

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

Structural Information

Molecular Formula
C19H17N3O5S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)[N+](=O)[O-])/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H17N3O5S/c1-2-27-17-9-12(7-13(10-20)19(21)24)8-14(18(17)23)11-28-16-5-3-15(4-6-16)22(25)26/h3-9,23H,2,11H2,1H3,(H2,21,24)/b13-7+
InChIKey
ILLYQVHAYQINBT-NTUHNPAUSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-nitrophenyl)sulfanylmethyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.0889 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09618 204.1
[M+Na]+ 422.07812 210.0
[M-H]- 398.08162 207.5
[M+NH4]+ 417.12272 211.7
[M+K]+ 438.05206 200.9
[M+H-H2O]+ 382.08616 193.1
[M+HCOO]- 444.08710 216.3
[M+CH3COO]- 458.10275 223.6
[M+Na-2H]- 420.06357 201.9
[M]+ 399.08835 198.8
[M]- 399.08945 198.8
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.