CID 3008219

4-cyclohexene-1,3-dione, 6-[(2-hydroxyethoxy)methyl]-4-(phenylethynyl)-5-(phenylthio)-

Structural Information

Molecular Formula
C23H20O4S
SMILES
C1C(=O)C(C(=C(C1=O)C#CC2=CC=CC=C2)SC3=CC=CC=C3)COCCO
InChI
InChI=1S/C23H20O4S/c24-13-14-27-16-20-22(26)15-21(25)19(12-11-17-7-3-1-4-8-17)23(20)28-18-9-5-2-6-10-18/h1-10,20,24H,13-16H2
InChIKey
UWEGMRGQBJEGLH-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.10822 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11550 199.9
[M+Na]+ 415.09744 209.2
[M-H]- 391.10094 205.4
[M+NH4]+ 410.14204 209.5
[M+K]+ 431.07138 199.9
[M+H-H2O]+ 375.10548 185.6
[M+HCOO]- 437.10642 209.3
[M+CH3COO]- 451.12207 219.6
[M+Na-2H]- 413.08289 197.0
[M]+ 392.10767 196.2
[M]- 392.10877 196.2
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.