CID 3008232

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

Structural Information

Molecular Formula
C17H20O5S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC(=C2)OC
InChI
InChI=1S/C17H20O5S/c1-11-15(19)9-16(20)14(10-22-7-6-18)17(11)23-13-5-3-4-12(8-13)21-2/h3-5,8,14,18H,6-7,9-10H2,1-2H3
InChIKey
WQOJHPPBMSJUKT-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-5-(3-methoxyphenyl)sulfanyl-4-methylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.10315 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.110426 175.2
[M+Na]+ 359.092368 182.3
[M-H]- 335.095874 180.5
[M+NH4]+ 354.136973 189.0
[M+K]+ 375.066308 178.2
[M+H-H2O]+ 319.100410 167.8
[M+HCOO]- 381.101351 190.3
[M+CH3COO]- 395.117001 207.6
[M+Na-2H]- 357.077816 173.7
[M]+ 336.10260142 180.6
[M]- 336.10369858 180.6
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.