CID 3008266

4-ethyl-6-(phenethyloxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C23H24O3S
SMILES
CCC1=C(C(C(=O)CC1=O)COCCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C23H24O3S/c1-2-19-21(24)15-22(25)20(23(19)27-18-11-7-4-8-12-18)16-26-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-16H2,1H3
InChIKey
DKIQNXZLKWGZPN-UHFFFAOYSA-N
Compound name
4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.14462 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15190 191.3
[M+Na]+ 403.13384 197.3
[M-H]- 379.13734 200.2
[M+NH4]+ 398.17844 203.3
[M+K]+ 419.10778 191.0
[M+H-H2O]+ 363.14188 181.8
[M+HCOO]- 425.14282 207.0
[M+CH3COO]- 439.15847 218.2
[M+Na-2H]- 401.11929 189.7
[M]+ 380.14407 194.5
[M]- 380.14517 194.5
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.