CID 15715913

1-hydroxypentane-2,4-dione

Structural Information

Molecular Formula
C5H8O3
SMILES
CC(=O)CC(=O)CO
InChI
InChI=1S/C5H8O3/c1-4(7)2-5(8)3-6/h6H,2-3H2,1H3
InChIKey
VBUBLWCIADYRMB-UHFFFAOYSA-N
Compound name
1-hydroxypentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

116.04734 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.054616 121.2
[M+Na]+ 139.036558 128.5
[M-H]- 115.040064 120.4
[M+NH4]+ 134.081163 143.0
[M+K]+ 155.010498 128.7
[M+H-H2O]+ 99.044600 117.1
[M+HCOO]- 161.045541 142.9
[M+CH3COO]- 175.061191 167.3
[M+Na-2H]- 137.022006 125.8
[M]+ 116.04679142 121.8
[M]- 116.04788858 121.8
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