CID 3008225

4-cyclohexene-1,3-dione, 5-[(3-ethylphenyl)thio]-6-[(2-hydroxyethoxy)methyl]-4-methyl-

Structural Information

Molecular Formula
C18H22O4S
SMILES
CCC1=CC(=CC=C1)SC2=C(C(=O)CC(=O)C2COCCO)C
InChI
InChI=1S/C18H22O4S/c1-3-13-5-4-6-14(9-13)23-18-12(2)16(20)10-17(21)15(18)11-22-8-7-19/h4-6,9,15,19H,3,7-8,10-11H2,1-2H3
InChIKey
QCBWMXHLLUAJKV-UHFFFAOYSA-N
Compound name
5-(3-ethylphenyl)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 176.4
[M+Na]+ 357.11309 183.4
[M-H]- 333.11659 181.7
[M+NH4]+ 352.15769 190.5
[M+K]+ 373.08703 178.4
[M+H-H2O]+ 317.12113 169.1
[M+HCOO]- 379.12207 191.1
[M+CH3COO]- 393.13772 208.4
[M+Na-2H]- 355.09854 174.2
[M]+ 334.12332 180.8
[M]- 334.12442 180.8
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.