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

5
Annotation Hits: 5
References: 6672
Patents: 226.12051 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.12779	150.4
[M+Na]+	249.10973	161.1
[M+NH4]+	244.15433	158.4
[M+K]+	265.08367	154.5
[M-H]-	225.11323	152.0
[M+Na-2H]-	247.09518	155.0
[M]+	226.11996	152.3
[M]-	226.12106	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe