CID 3008218

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

Structural Information

Molecular Formula
C18H18O4S
SMILES
CC#CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C18H18O4S/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/h3-5,7-8,15,19H,9-12H2,1H3
InChIKey
GXEHMMWFZFYIAZ-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0926 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09988 179.2
[M+Na]+ 353.08182 188.8
[M-H]- 329.08532 183.0
[M+NH4]+ 348.12642 191.7
[M+K]+ 369.05576 182.0
[M+H-H2O]+ 313.08986 166.5
[M+HCOO]- 375.09080 189.1
[M+CH3COO]- 389.10645 210.5
[M+Na-2H]- 351.06727 177.0
[M]+ 330.09205 176.8
[M]- 330.09315 176.8
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.