CID 3008242

2-cyclohexen-1-one, 2-ethyl-4-[(2-hydroxyethoxy)methyl]-3-(phenylthio)-5-thioxo-

Structural Information

Molecular Formula
C17H20O3S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C17H20O3S2/c1-2-13-15(19)10-16(21)14(11-20-9-8-18)17(13)22-12-6-4-3-5-7-12/h3-7,14,18H,2,8-11H2,1H3
InChIKey
LIRXOLSEHNAEPN-UHFFFAOYSA-N
Compound name
2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.0854 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09268 173.9
[M+Na]+ 359.07462 180.4
[M-H]- 335.07812 178.3
[M+NH4]+ 354.11922 187.8
[M+K]+ 375.04856 173.4
[M+H-H2O]+ 319.08266 166.9
[M+HCOO]- 381.08360 183.2
[M+CH3COO]- 395.09925 206.3
[M+Na-2H]- 357.06007 171.3
[M]+ 336.08485 176.8
[M]- 336.08595 176.8
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.