CID 54684273

3-butanoyl-4-hydroxy-6-methyl-2h-pyran-2-one

Structural Information

Molecular Formula
C10H12O4
SMILES
CCCC(=O)C1=C(C=C(OC1=O)C)O
InChI
InChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3
InChIKey
CVTPSMRXSUPVPJ-UHFFFAOYSA-N
Compound name
3-butanoyl-4-hydroxy-6-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

196.07356 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 137.7
[M+Na]+ 219.06278 147.3
[M-H]- 195.06628 141.7
[M+NH4]+ 214.10738 155.8
[M+K]+ 235.03672 146.7
[M+H-H2O]+ 179.07082 132.4
[M+HCOO]- 241.07176 159.9
[M+CH3COO]- 255.08741 182.7
[M+Na-2H]- 217.04823 142.7
[M]+ 196.07301 141.7
[M]- 196.07411 141.7
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