CID 3008285

2-cyclohexen-1-one, 4-(ethoxymethyl)-2-ethyl-3-(phenylthio)-5-thioxo-

Structural Information

Molecular Formula
C17H20O2S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCC)SC2=CC=CC=C2
InChI
InChI=1S/C17H20O2S2/c1-3-13-15(18)10-16(20)14(11-19-4-2)17(13)21-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3
InChIKey
APAOABBJQMQZNC-UHFFFAOYSA-N
Compound name
4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.09048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09776 170.3
[M+Na]+ 343.07970 177.6
[M-H]- 319.08320 176.3
[M+NH4]+ 338.12430 185.7
[M+K]+ 359.05364 171.0
[M+H-H2O]+ 303.08774 163.2
[M+HCOO]- 365.08868 180.9
[M+CH3COO]- 379.10433 206.7
[M+Na-2H]- 341.06515 167.8
[M]+ 320.08993 173.7
[M]- 320.09103 173.7
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.