CID 73763

3-n-butyl-2,4-pentanedione

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCC(C(=O)C)C(=O)C
InChI
InChI=1S/C9H16O2/c1-4-5-6-9(7(2)10)8(3)11/h9H,4-6H2,1-3H3
InChIKey
MBXOOYPCIDHXGH-UHFFFAOYSA-N
Compound name
3-butylpentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1464
Patents

156.11504 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 135.9
[M+Na]+ 179.10426 141.9
[M-H]- 155.10776 136.1
[M+NH4]+ 174.14886 156.9
[M+K]+ 195.07820 142.0
[M+H-H2O]+ 139.11230 131.3
[M+HCOO]- 201.11324 156.7
[M+CH3COO]- 215.12889 181.0
[M+Na-2H]- 177.08971 137.8
[M]+ 156.11449 138.0
[M]- 156.11559 138.0
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

No patent data available for this compound.