CID 10760

Butopyronoxyl

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCCOC(=O)C1=CC(=O)CC(O1)(C)C
InChI
InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3
InChIKey
OKIJSNGRQAOIGZ-UHFFFAOYSA-N
Compound name
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

5
References

7311
Patents

226.12051 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 148.3
[M+Na]+ 249.109728 155.5
[M-H]- 225.113234 152.5
[M+NH4]+ 244.154333 167.5
[M+K]+ 265.083668 156.0
[M+H-H2O]+ 209.117770 143.4
[M+HCOO]- 271.118711 168.4
[M+CH3COO]- 285.134361 189.6
[M+Na-2H]- 247.095176 153.0
[M]+ 226.11996142 152.0
[M]- 226.12105858 152.0
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