CID 31261

Acetylacetone

Structural Information

Molecular Formula
C5H8O2
SMILES
CC(=O)CC(=O)C
InChI
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChIKey
YRKCREAYFQTBPV-UHFFFAOYSA-N
Compound name
pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1117
References

36725
Patents

100.05243 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.059706 117.0
[M+Na]+ 123.041648 124.9
[M-H]- 99.045154 117.8
[M+NH4]+ 118.086253 140.3
[M+K]+ 139.015588 125.6
[M+H-H2O]+ 83.049690 113.1
[M+HCOO]- 145.050631 140.1
[M+CH3COO]- 159.066281 168.0
[M+Na-2H]- 121.027096 122.4
[M]+ 100.05188142 118.2
[M]- 100.05297858 118.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe