CID 3008264

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

Structural Information

Molecular Formula
C21H26O3S
SMILES
CCC1=C(C(C(=O)CC1=O)COC2CCCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C21H26O3S/c1-2-17-19(22)13-20(23)18(14-24-15-9-5-3-6-10-15)21(17)25-16-11-7-4-8-12-16/h4,7-8,11-12,15,18H,2-3,5-6,9-10,13-14H2,1H3
InChIKey
QXXJYURFDVKOEE-UHFFFAOYSA-N
Compound name
6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.16028 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.16756 185.3
[M+Na]+ 381.14950 189.1
[M-H]- 357.15300 193.5
[M+NH4]+ 376.19410 198.1
[M+K]+ 397.12344 183.9
[M+H-H2O]+ 341.15754 176.5
[M+HCOO]- 403.15848 197.5
[M+CH3COO]- 417.17413 213.5
[M+Na-2H]- 379.13495 182.2
[M]+ 358.15973 183.8
[M]- 358.16083 183.8
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.