CID 3008258

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

Structural Information

Molecular Formula
C22H21ClO2S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCC2=CC=C(C=C2)Cl)SC3=CC=CC=C3
InChI
InChI=1S/C22H21ClO2S2/c1-2-18-20(24)12-21(26)19(22(18)27-17-6-4-3-5-7-17)14-25-13-15-8-10-16(23)11-9-15/h3-11,19H,2,12-14H2,1H3
InChIKey
MDWBMZTXKFDFNZ-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.06714 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07442 193.1
[M+Na]+ 439.05636 201.1
[M-H]- 415.05986 202.1
[M+NH4]+ 434.10096 205.4
[M+K]+ 455.03030 192.0
[M+H-H2O]+ 399.06440 185.6
[M+HCOO]- 461.06534 199.3
[M+CH3COO]- 475.08099 221.8
[M+Na-2H]- 437.04181 190.0
[M]+ 416.06659 198.1
[M]- 416.06769 198.1
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.