CID 3008251

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

Structural Information

Molecular Formula
C19H24O2S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCC)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C19H24O2S2/c1-5-15-17(20)10-18(22)16(11-21-6-2)19(15)23-14-8-12(3)7-13(4)9-14/h7-9,16H,5-6,10-11H2,1-4H3
InChIKey
LKBNUYVOLQRNCN-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)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

348.12177 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12905 177.0
[M+Na]+ 371.11099 184.8
[M-H]- 347.11449 183.3
[M+NH4]+ 366.15559 191.8
[M+K]+ 387.08493 177.9
[M+H-H2O]+ 331.11903 169.9
[M+HCOO]- 393.11997 186.7
[M+CH3COO]- 407.13562 215.0
[M+Na-2H]- 369.09644 172.5
[M]+ 348.12122 181.8
[M]- 348.12232 181.8
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.