CID 3008239

4-allyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C18H20O4S
SMILES
C=CCC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C18H20O4S/c1-2-6-14-16(20)11-17(21)15(12-22-10-9-19)18(14)23-13-7-4-3-5-8-13/h2-5,7-8,15,19H,1,6,9-12H2
InChIKey
VIDJALVVLOHQGN-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.10822 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11550 175.9
[M+Na]+ 355.09744 182.3
[M-H]- 331.10094 180.8
[M+NH4]+ 350.14204 189.7
[M+K]+ 371.07138 176.7
[M+H-H2O]+ 315.10548 168.4
[M+HCOO]- 377.10642 190.8
[M+CH3COO]- 391.12207 206.4
[M+Na-2H]- 353.08289 174.4
[M]+ 332.10767 179.2
[M]- 332.10877 179.2
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.