CID 3008252

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

Structural Information

Molecular Formula
C17H18Cl2O2S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCC)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C17H18Cl2O2S2/c1-3-13-15(20)8-16(22)14(9-21-4-2)17(13)23-12-6-10(18)5-11(19)7-12/h5-7,14H,3-4,8-9H2,1-2H3
InChIKey
MQBFEYGLLLYLFJ-UHFFFAOYSA-N
Compound name
3-(3,5-dichlorophenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.01254 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.01982 179.9
[M+Na]+ 411.00176 189.2
[M-H]- 387.00526 186.2
[M+NH4]+ 406.04636 194.5
[M+K]+ 426.97570 180.7
[M+H-H2O]+ 371.00980 175.4
[M+HCOO]- 433.01074 181.1
[M+CH3COO]- 447.02639 216.6
[M+Na-2H]- 408.98721 175.5
[M]+ 388.01199 186.9
[M]- 388.01309 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.