CID 3008243

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

Structural Information

Molecular Formula
C19H24O3S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCCO)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C19H24O3S2/c1-4-15-17(21)10-18(23)16(11-22-6-5-20)19(15)24-14-8-12(2)7-13(3)9-14/h7-9,16,20H,4-6,10-11H2,1-3H3
InChIKey
SHFBXNNIXVGYOT-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)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

364.1167 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12398 180.9
[M+Na]+ 387.10592 187.9
[M-H]- 363.10942 185.5
[M+NH4]+ 382.15052 194.1
[M+K]+ 403.07986 180.6
[M+H-H2O]+ 347.11396 173.8
[M+HCOO]- 409.11490 189.3
[M+CH3COO]- 423.13055 214.6
[M+Na-2H]- 385.09137 176.2
[M]+ 364.11615 185.2
[M]- 364.11725 185.2
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.