CID 3008222

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

Structural Information

Molecular Formula
C17H20O4S
SMILES
CC1=CC=CC=C1SC2=C(C(=O)CC(=O)C2COCCO)C
InChI
InChI=1S/C17H20O4S/c1-11-5-3-4-6-16(11)22-17-12(2)14(19)9-15(20)13(17)10-21-8-7-18/h3-6,13,18H,7-10H2,1-2H3
InChIKey
RCWLNXLGGLTSES-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4-methyl-5-(2-methylphenyl)sulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.10822 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11550 172.1
[M+Na]+ 343.09744 179.5
[M-H]- 319.10094 177.5
[M+NH4]+ 338.14204 186.7
[M+K]+ 359.07138 174.7
[M+H-H2O]+ 303.10548 164.9
[M+HCOO]- 365.10642 187.0
[M+CH3COO]- 379.12207 205.4
[M+Na-2H]- 341.08289 170.3
[M]+ 320.10767 176.1
[M]- 320.10877 176.1
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.