CID 112495

62518-75-6

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CCCC1C(C(=O)C(=O)O1)C

InChI

InChI=1S/C8H12O3/c1-3-4-6-5(2)7(9)8(10)11-6/h5-6H,3-4H2,1-2H3

InChIKey

NZOSBDYMPOYFNG-UHFFFAOYSA-N

Compound name

4-methyl-5-propyloxolane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 156.07864 Da
Monoisotopic Mass: 1.6
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]+	157.08592	129.6
[M+Na]+	179.06786	138.6
[M-H]-	155.07136	134.2
[M+NH4]+	174.11246	151.7
[M+K]+	195.04180	138.7
[M+H-H2O]+	139.07590	125.5
[M+HCOO]-	201.07684	152.4
[M+CH3COO]-	215.09249	176.9
[M+Na-2H]-	177.05331	133.4
[M]+	156.07809	131.7
[M]-	156.07919	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe