CID 93527

99422-01-2

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

2
Annotation Hits: 0
References: 21
Patents: 270.12897 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	271.13625	164.2
[M+Na]+	293.11819	172.8
[M+NH4]+	288.16279	170.9
[M+K]+	309.09213	165.7
[M-H]-	269.12169	164.4
[M+Na-2H]-	291.10364	165.2
[M]+	270.12842	165.6
[M]-	270.12952	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe