CID 3008237

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

Structural Information

Molecular Formula
C18H20O5S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC(=C2)C(=O)C
InChI
InChI=1S/C18H20O5S/c1-11-16(21)9-17(22)15(10-23-7-6-19)18(11)24-14-5-3-4-13(8-14)12(2)20/h3-5,8,15,19H,6-7,9-10H2,1-2H3
InChIKey
MGFFANWPHMSMCM-UHFFFAOYSA-N
Compound name
5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.10315 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11043 178.3
[M+Na]+ 371.09237 184.8
[M-H]- 347.09587 183.5
[M+NH4]+ 366.13697 191.4
[M+K]+ 387.06631 180.5
[M+H-H2O]+ 331.10041 170.9
[M+HCOO]- 393.10135 192.2
[M+CH3COO]- 407.11700 210.8
[M+Na-2H]- 369.07782 175.2
[M]+ 348.10260 182.7
[M]- 348.10370 182.7
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.