CID 3008279

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

Structural Information

Molecular Formula
C16H18O4S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C16H18O4S/c1-11-14(18)9-15(19)13(10-20-8-7-17)16(11)21-12-5-3-2-4-6-12/h2-6,13,17H,7-10H2,1H3
InChIKey
MIWRKNFKEFAFHL-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.0926 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09988 168.2
[M+Na]+ 329.08182 175.3
[M-H]- 305.08532 173.5
[M+NH4]+ 324.12642 183.1
[M+K]+ 345.05576 170.7
[M+H-H2O]+ 289.08986 161.1
[M+HCOO]- 351.09080 183.6
[M+CH3COO]- 365.10645 201.2
[M+Na-2H]- 327.06727 167.6
[M]+ 306.09205 171.5
[M]- 306.09315 171.5
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.