CID 175754

1-cyclobutyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC(C)C12COC(OC1)(OC2)C3CCC3

InChI

InChI=1S/C12H20O3/c1-9(2)11-6-13-12(14-7-11,15-8-11)10-4-3-5-10/h9-10H,3-8H2,1-2H3

InChIKey

HCTYKFGFWPXGJT-UHFFFAOYSA-N

Compound name

1-cyclobutyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.14125 Da
Monoisotopic Mass: 2.1
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]+	213.148526	149.1
[M+Na]+	235.130468	151.7
[M-H]-	211.133974	151.0
[M+NH4]+	230.175073	165.4
[M+K]+	251.104408	157.1
[M+H-H2O]+	195.138510	139.6
[M+HCOO]-	257.139451	155.6
[M+CH3COO]-	271.155101	159.1
[M+Na-2H]-	233.115916	161.0
[M]+	212.14070142	160.2
[M]-	212.14179858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.