CID 3008262

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

Structural Information

Molecular Formula
C18H20O2S2
SMILES
CCOCC1C(=S)CC(=O)C(=C1SC2=CC=CC=C2)C3CC3
InChI
InChI=1S/C18H20O2S2/c1-2-20-11-14-16(21)10-15(19)17(12-8-9-12)18(14)22-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
InChIKey
HJXKVHAWNXOYFQ-UHFFFAOYSA-N
Compound name
2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.09048 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09776 165.2
[M+Na]+ 355.07970 173.2
[M-H]- 331.08320 174.3
[M+NH4]+ 350.12430 175.3
[M+K]+ 371.05364 166.7
[M+H-H2O]+ 315.08774 157.6
[M+HCOO]- 377.08868 176.5
[M+CH3COO]- 391.10433 210.3
[M+Na-2H]- 353.06515 163.5
[M]+ 332.08993 169.8
[M]- 332.09103 169.8
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.