CID 3008215

4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C22H20O5S
SMILES
C1C(=O)C(C(=C(C1=O)C(=O)C2=CC=CC=C2)SC3=CC=CC=C3)COCCO
InChI
InChI=1S/C22H20O5S/c23-11-12-27-14-17-18(24)13-19(25)20(21(26)15-7-3-1-4-8-15)22(17)28-16-9-5-2-6-10-16/h1-10,17,23H,11-14H2
InChIKey
UXNAOPUETIXFDT-UHFFFAOYSA-N
Compound name
4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.10315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.11043 192.2
[M+Na]+ 419.09237 197.5
[M-H]- 395.09587 200.0
[M+NH4]+ 414.13697 202.4
[M+K]+ 435.06631 192.0
[M+H-H2O]+ 379.10041 183.0
[M+HCOO]- 441.10135 206.3
[M+CH3COO]- 455.11700 217.4
[M+Na-2H]- 417.07782 190.3
[M]+ 396.10260 194.9
[M]- 396.10370 194.9
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.