CID 6447930

3-(4-(benzoyloxy)-3-ethoxy-5-((phenylthio)methyl)phenyl)-2-cyano-2-propenamide

Structural Information

Molecular Formula
C26H22N2O4S
SMILES
CCOC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2)CSC3=CC=CC=C3)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C26H22N2O4S/c1-2-31-23-15-18(13-20(16-27)25(28)29)14-21(17-33-22-11-7-4-8-12-22)24(23)32-26(30)19-9-5-3-6-10-19/h3-15H,2,17H2,1H3,(H2,28,29)/b20-13+
InChIKey
DDXGADHMHDTYNM-DEDYPNTBSA-N
Compound name
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-(phenylsulfanylmethyl)phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.13004 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13732 222.9
[M+Na]+ 481.11926 229.6
[M-H]- 457.12276 229.3
[M+NH4]+ 476.16386 229.3
[M+K]+ 497.09320 222.0
[M+H-H2O]+ 441.12730 206.5
[M+HCOO]- 503.12824 234.4
[M+CH3COO]- 517.14389 240.1
[M+Na-2H]- 479.10471 218.3
[M]+ 458.12949 220.5
[M]- 458.13059 220.5
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.