CID 3008220

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

Structural Information

Molecular Formula
C23H22O4S
SMILES
C1C(=O)C(C(=C(C1=O)C=CC2=CC=CC=C2)SC3=CC=CC=C3)COCCO
InChI
InChI=1S/C23H22O4S/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/h1-12,20,24H,13-16H2
InChIKey
NKXJGRWOUNMRSB-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4-(2-phenylethenyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.12387 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13115 193.8
[M+Na]+ 417.11309 199.4
[M-H]- 393.11659 201.4
[M+NH4]+ 412.15769 204.4
[M+K]+ 433.08703 192.3
[M+H-H2O]+ 377.12113 184.5
[M+HCOO]- 439.12207 208.4
[M+CH3COO]- 453.13772 216.7
[M+Na-2H]- 415.09854 192.1
[M]+ 394.12332 195.8
[M]- 394.12442 195.8
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.