CID 3008249

4-cyclohexene-1,3-dione, 6-(butoxymethyl)-4-methyl-5-(phenylthio)-

Structural Information

Molecular Formula
C18H22O3S
SMILES
CCCCOCC1C(=O)CC(=O)C(=C1SC2=CC=CC=C2)C
InChI
InChI=1S/C18H22O3S/c1-3-4-10-21-12-15-17(20)11-16(19)13(2)18(15)22-14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3
InChIKey
BPFKSTQMUQNJQN-UHFFFAOYSA-N
Compound name
6-(butoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.12897 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13625 173.5
[M+Na]+ 341.11819 180.3
[M-H]- 317.12169 179.8
[M+NH4]+ 336.16279 188.7
[M+K]+ 357.09213 175.6
[M+H-H2O]+ 301.12623 165.8
[M+HCOO]- 363.12717 189.5
[M+CH3COO]- 377.14282 207.5
[M+Na-2H]- 339.10364 172.1
[M]+ 318.12842 177.8
[M]- 318.12952 177.8
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.