CID 3008253

2-ethyl-4-isobutyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one

Structural Information

Molecular Formula
C18H22OS2
SMILES
CCC1=C(C(C(=S)CC1=O)CC(C)C)SC2=CC=CC=C2
InChI
InChI=1S/C18H22OS2/c1-4-14-16(19)11-17(20)15(10-12(2)3)18(14)21-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3
InChIKey
AVUCNNKFINCYBY-UHFFFAOYSA-N
Compound name
2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.1112 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11848 170.2
[M+Na]+ 341.10042 176.8
[M-H]- 317.10392 176.1
[M+NH4]+ 336.14502 185.7
[M+K]+ 357.07436 170.1
[M+H-H2O]+ 301.10846 163.2
[M+HCOO]- 363.10940 179.1
[M+CH3COO]- 377.12505 208.5
[M+Na-2H]- 339.08587 166.1
[M]+ 318.11065 171.9
[M]- 318.11175 171.9
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.