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]+ 337.11043 175.2
[M+Na]+ 359.09237 182.3
[M-H]- 335.09587 180.5
[M+NH4]+ 354.13697 189.0
[M+K]+ 375.06631 178.2
[M+H-H2O]+ 319.10041 167.8
[M+HCOO]- 381.10135 190.3
[M+CH3COO]- 395.11700 207.6
[M+Na-2H]- 357.07782 173.7
[M]+ 336.10260 180.6
[M]- 336.10370 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.