CID 3008268

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

Structural Information

Molecular Formula
C17H20O2S
SMILES
CCCCC1C(=O)CC(=O)C(=C1SC2=CC=CC=C2)C
InChI
InChI=1S/C17H20O2S/c1-3-4-10-14-16(19)11-15(18)12(2)17(14)20-13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3
InChIKey
QSOKAJPQJMNVDX-UHFFFAOYSA-N
Compound name
6-butyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.1184 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12568 165.4
[M+Na]+ 311.10762 172.9
[M-H]- 287.11112 172.1
[M+NH4]+ 306.15222 182.1
[M+K]+ 327.08156 167.8
[M+H-H2O]+ 271.11566 158.3
[M+HCOO]- 333.11660 181.6
[M+CH3COO]- 347.13225 202.4
[M+Na-2H]- 309.09307 164.4
[M]+ 288.11785 168.0
[M]- 288.11895 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.