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

17
Patents

168.07864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 132.8
[M+Na]+ 191.06786 141.7
[M-H]- 167.07136 136.7
[M+NH4]+ 186.11246 155.6
[M+K]+ 207.04180 140.1
[M+H-H2O]+ 151.07590 128.4
[M+HCOO]- 213.07684 156.4
[M+CH3COO]- 227.09249 179.1
[M+Na-2H]- 189.05331 135.1
[M]+ 168.07809 134.0
[M]- 168.07919 134.0
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