CID 3008245

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

Structural Information

Molecular Formula
C17H18Cl2O3S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCCO)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C17H18Cl2O3S2/c1-2-13-15(21)8-16(23)14(9-22-4-3-20)17(13)24-12-6-10(18)5-11(19)7-12/h5-7,14,20H,2-4,8-9H2,1H3
InChIKey
AWIOKGLPZIIVNX-UHFFFAOYSA-N
Compound name
3-(3,5-dichlorophenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.00745 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.01473 182.4
[M+Na]+ 426.99667 190.8
[M-H]- 403.00017 187.2
[M+NH4]+ 422.04127 195.5
[M+K]+ 442.97061 182.1
[M+H-H2O]+ 387.00471 178.1
[M+HCOO]- 449.00565 182.4
[M+CH3COO]- 463.02130 216.3
[M+Na-2H]- 424.98212 178.0
[M]+ 404.00690 189.0
[M]- 404.00800 189.0
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.