CID 3008221

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

Structural Information

Molecular Formula
C17H18O4S
SMILES
C=CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C17H18O4S/c1-2-13-15(19)10-16(20)14(11-21-9-8-18)17(13)22-12-6-4-3-5-7-12/h2-7,14,18H,1,8-11H2
InChIKey
JPVWBORQIZETET-UHFFFAOYSA-N
Compound name
4-ethenyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0926 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09988 171.6
[M+Na]+ 341.08182 178.5
[M-H]- 317.08532 176.7
[M+NH4]+ 336.12642 185.9
[M+K]+ 357.05576 173.0
[M+H-H2O]+ 301.08986 164.3
[M+HCOO]- 363.09080 186.8
[M+CH3COO]- 377.10645 203.4
[M+Na-2H]- 339.06727 170.5
[M]+ 318.09205 174.5
[M]- 318.09315 174.5
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.