CID 131516

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Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(C)C1(CCOC1=O)C

InChI

InChI=1S/C8H14O2/c1-6(2)8(3)4-5-10-7(8)9/h6H,4-5H2,1-3H3

InChIKey

NUQBWYMPMSPNQT-UHFFFAOYSA-N

Compound name

3-methyl-3-propan-2-yloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 9
Patents: 142.09938 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]+	143.106656	128.5
[M+Na]+	165.088598	136.1
[M-H]-	141.092104	132.8
[M+NH4]+	160.133203	152.6
[M+K]+	181.062538	137.0
[M+H-H2O]+	125.096640	124.9
[M+HCOO]-	187.097581	149.9
[M+CH3COO]-	201.113231	173.8
[M+Na-2H]-	163.074046	133.5
[M]+	142.09883142	128.6
[M]-	142.09992858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe