CID 3008247

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

Structural Information

Molecular Formula
C15H16O3S
SMILES
CC1=C(C(C(=O)CC1=O)COC)SC2=CC=CC=C2
InChI
InChI=1S/C15H16O3S/c1-10-13(16)8-14(17)12(9-18-2)15(10)19-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKey
JDBZEQVCRVLASI-UHFFFAOYSA-N
Compound name
6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.082 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08928 160.1
[M+Na]+ 299.07122 168.4
[M-H]- 275.07472 167.2
[M+NH4]+ 294.11582 177.2
[M+K]+ 315.04516 164.3
[M+H-H2O]+ 259.07926 153.2
[M+HCOO]- 321.08020 177.2
[M+CH3COO]- 335.09585 198.5
[M+Na-2H]- 297.05667 160.3
[M]+ 276.08145 163.5
[M]- 276.08255 163.5
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.