CID 3023313

4-oxo-4h-pyran-3-yl isobutyrate

Structural Information

Molecular Formula
C9H10O4
SMILES
CC(C)C(=O)OC1=COC=CC1=O
InChI
InChI=1S/C9H10O4/c1-6(2)9(11)13-8-5-12-4-3-7(8)10/h3-6H,1-2H3
InChIKey
PVKKITURLYACSF-UHFFFAOYSA-N
Compound name
(4-oxopyran-3-yl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

182.0579 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 133.8
[M+Na]+ 205.047118 142.3
[M-H]- 181.050624 138.8
[M+NH4]+ 200.091723 152.6
[M+K]+ 221.021058 143.3
[M+H-H2O]+ 165.055160 128.2
[M+HCOO]- 227.056101 156.9
[M+CH3COO]- 241.071751 180.0
[M+Na-2H]- 203.032566 140.1
[M]+ 182.05735142 137.9
[M]- 182.05844858 137.9
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

patents stripe