CID 54727587

6-isobutyl-4-hydroxy-2-pyrone

Structural Information

Molecular Formula
C9H12O3
SMILES
CC(C)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3
InChIKey
DFYHDDCNKMPXMX-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-methylpropyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

168.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 132.3
[M+Na]+ 191.06786 141.2
[M-H]- 167.07136 136.0
[M+NH4]+ 186.11246 151.4
[M+K]+ 207.04180 140.8
[M+H-H2O]+ 151.07590 127.1
[M+HCOO]- 213.07684 154.4
[M+CH3COO]- 227.09249 177.1
[M+Na-2H]- 189.05331 138.5
[M]+ 168.07809 134.8
[M]- 168.07919 134.8
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