CID 39435

3-butyl-1,2,4-cyclopentanetrione

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CCCCC1C(=O)CC(=O)C1=O

InChI

InChI=1S/C9H12O3/c1-2-3-4-6-7(10)5-8(11)9(6)12/h6H,2-5H2,1H3

InChIKey

HMFXLRRRGHKBCH-UHFFFAOYSA-N

Compound name

3-butylcyclopentane-1,2,4-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 168.07864 Da
Monoisotopic Mass: 1.5
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]+	169.085916	132.8
[M+Na]+	191.067858	141.7
[M-H]-	167.071364	136.7
[M+NH4]+	186.112463	155.6
[M+K]+	207.041798	140.1
[M+H-H2O]+	151.075900	128.4
[M+HCOO]-	213.076841	156.4
[M+CH3COO]-	227.092491	179.1
[M+Na-2H]-	189.053306	135.1
[M]+	168.07809142	134.0
[M]-	168.07918858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe