CID 3008241

3-(2-hydroxyethoxymethyl)-4,6-dioxo-n-phenyl-2-phenylsulfanyl-cyclohexene-1-carboxamide

Structural Information

Molecular Formula
C22H21NO5S
SMILES
C1C(=O)C(C(=C(C1=O)C(=O)NC2=CC=CC=C2)SC3=CC=CC=C3)COCCO
InChI
InChI=1S/C22H21NO5S/c24-11-12-28-14-17-18(25)13-19(26)20(21(17)29-16-9-5-2-6-10-16)22(27)23-15-7-3-1-4-8-15/h1-10,17,24H,11-14H2,(H,23,27)
InChIKey
XIQKDOUSQGWMFZ-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-4,6-dioxo-N-phenyl-2-phenylsulfanylcyclohexene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.11404 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12132 195.6
[M+Na]+ 434.10326 199.9
[M-H]- 410.10676 203.1
[M+NH4]+ 429.14786 204.8
[M+K]+ 450.07720 194.4
[M+H-H2O]+ 394.11130 186.0
[M+HCOO]- 456.11224 210.6
[M+CH3COO]- 470.12789 222.0
[M+Na-2H]- 432.08871 194.5
[M]+ 411.11349 197.4
[M]- 411.11459 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.