CID 3008233

5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C18H22O4S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)CC(=O)C2COCCO)C)C
InChI
InChI=1S/C18H22O4S/c1-11-6-12(2)8-14(7-11)23-18-13(3)16(20)9-17(21)15(18)10-22-5-4-19/h6-8,15,19H,4-5,9-10H2,1-3H3
InChIKey
SPEPZUDZRPVQJQ-UHFFFAOYSA-N
Compound name
5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.12387 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13115 175.8
[M+Na]+ 357.11309 183.5
[M-H]- 333.11659 181.4
[M+NH4]+ 352.15769 190.1
[M+K]+ 373.08703 178.7
[M+H-H2O]+ 317.12113 168.7
[M+HCOO]- 379.12207 190.3
[M+CH3COO]- 393.13772 209.7
[M+Na-2H]- 355.09854 173.0
[M]+ 334.12332 180.6
[M]- 334.12442 180.6
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.