CID 3008267

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

Structural Information

Molecular Formula
C15H16O2S
SMILES
CCC1C(=O)CC(=O)C(=C1SC2=CC=CC=C2)C
InChI
InChI=1S/C15H16O2S/c1-3-12-14(17)9-13(16)10(2)15(12)18-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKey
GWLZBLZIVSHLNZ-UHFFFAOYSA-N
Compound name
6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.0871 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09438 156.5
[M+Na]+ 283.07632 164.9
[M-H]- 259.07982 163.6
[M+NH4]+ 278.12092 174.3
[M+K]+ 299.05026 160.3
[M+H-H2O]+ 243.08436 149.8
[M+HCOO]- 305.08530 173.4
[M+CH3COO]- 319.10095 196.4
[M+Na-2H]- 281.06177 156.5
[M]+ 260.08655 158.4
[M]- 260.08765 158.4
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.