CID 3008289

6-(ethoxymethyl)-4-isopropyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C18H22O3S
SMILES
CCOCC1C(=O)CC(=O)C(=C1SC2=CC=CC=C2)C(C)C
InChI
InChI=1S/C18H22O3S/c1-4-21-11-14-15(19)10-16(20)17(12(2)3)18(14)22-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKey
VAFPAWYRUUMHJV-UHFFFAOYSA-N
Compound name
6-(ethoxymethyl)-5-phenylsulfanyl-4-propan-2-ylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.12897 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13625 173.3
[M+Na]+ 341.11819 179.8
[M-H]- 317.12169 179.7
[M+NH4]+ 336.16279 188.5
[M+K]+ 357.09213 175.6
[M+H-H2O]+ 301.12623 165.8
[M+HCOO]- 363.12717 188.3
[M+CH3COO]- 377.14282 208.3
[M+Na-2H]- 339.10364 170.9
[M]+ 318.12842 177.1
[M]- 318.12952 177.1
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.