CID 93527

1,3-cyclohexanedione, 5-[2-(ethylthio)propyl]-2-(1-oxopropyl)-

Structural Information

Molecular Formula
C14H22O3S
SMILES
CCC(=O)C1C(=O)CC(CC1=O)CC(C)SCC
InChI
InChI=1S/C14H22O3S/c1-4-11(15)14-12(16)7-10(8-13(14)17)6-9(3)18-5-2/h9-10,14H,4-8H2,1-3H3
InChIKey
MMMFVTMCUXGRHD-UHFFFAOYSA-N
Compound name
5-(2-ethylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

24
Patents

270.12897 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13625 161.5
[M+Na]+ 293.11819 166.4
[M-H]- 269.12169 164.3
[M+NH4]+ 288.16279 178.6
[M+K]+ 309.09213 163.8
[M+H-H2O]+ 253.12623 155.7
[M+HCOO]- 315.12717 173.9
[M+CH3COO]- 329.14282 200.0
[M+Na-2H]- 291.10364 157.3
[M]+ 270.12842 163.4
[M]- 270.12952 163.4
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

patents stripe