CID 3008254

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

Structural Information

Molecular Formula
C22H28O2S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCC2CCCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C22H28O2S2/c1-2-18-20(23)13-21(25)19(15-24-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3
InChIKey
ALILEFDVYPRQHG-UHFFFAOYSA-N
Compound name
4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.15308 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16036 189.9
[M+Na]+ 411.14230 193.5
[M-H]- 387.14580 197.2
[M+NH4]+ 406.18690 201.9
[M+K]+ 427.11624 186.2
[M+H-H2O]+ 371.15034 181.5
[M+HCOO]- 433.15128 196.4
[M+CH3COO]- 447.16693 218.3
[M+Na-2H]- 409.12775 185.2
[M]+ 388.15253 188.4
[M]- 388.15363 188.4
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.