CID 3008287

4-cyclohexene-1,3-dione, 5-[(3,5-dimethylphenyl)thio]-6-(ethoxymethyl)-4-ethyl-

Structural Information

Molecular Formula
C19H24O3S
SMILES
CCC1=C(C(C(=O)CC1=O)COCC)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C19H24O3S/c1-5-15-17(20)10-18(21)16(11-22-6-2)19(15)23-14-8-12(3)7-13(4)9-14/h7-9,16H,5-6,10-11H2,1-4H3
InChIKey
AEVGKCZIANPEOU-UHFFFAOYSA-N
Compound name
5-(3,5-dimethylphenyl)sulfanyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.14462 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15190 176.3
[M+Na]+ 355.13384 184.4
[M-H]- 331.13734 183.2
[M+NH4]+ 350.17844 191.6
[M+K]+ 371.10778 179.6
[M+H-H2O]+ 315.14188 169.0
[M+HCOO]- 377.14282 191.9
[M+CH3COO]- 391.15847 212.9
[M+Na-2H]- 353.11929 173.3
[M]+ 332.14407 181.9
[M]- 332.14517 181.9
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.