CID 199785

3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4h-pyran-4-one

Structural Information

Molecular Formula
C9H12O4
SMILES
CC(C)C(C1=C(C(=O)C=CO1)O)O
InChI
InChI=1S/C9H12O4/c1-5(2)7(11)9-8(12)6(10)3-4-13-9/h3-5,7,11-12H,1-2H3
InChIKey
LEHJPVXVDQTGBS-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(1-hydroxy-2-methylpropyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.07356 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 136.3
[M+Na]+ 207.06278 144.4
[M-H]- 183.06628 138.6
[M+NH4]+ 202.10738 153.8
[M+K]+ 223.03672 144.1
[M+H-H2O]+ 167.07082 131.1
[M+HCOO]- 229.07176 156.0
[M+CH3COO]- 243.08741 177.7
[M+Na-2H]- 205.04823 140.6
[M]+ 184.07301 137.7
[M]- 184.07411 137.7
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.