CID 97846

3620-18-6

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC1CC(C(=O)O1)C(=O)C

InChI

InChI=1S/C7H10O3/c1-4-3-6(5(2)8)7(9)10-4/h4,6H,3H2,1-2H3

InChIKey

PNRIRUUSCZDXEP-UHFFFAOYSA-N

Compound name

3-acetyl-5-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 49
Patents: 142.06299 Da
Monoisotopic Mass: 0.6
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]+	143.070266	126.1
[M+Na]+	165.052208	134.4
[M-H]-	141.055714	130.7
[M+NH4]+	160.096813	148.4
[M+K]+	181.026148	135.2
[M+H-H2O]+	125.060250	121.9
[M+HCOO]-	187.061191	148.2
[M+CH3COO]-	201.076841	173.5
[M+Na-2H]-	163.037656	129.8
[M]+	142.06244142	126.8
[M]-	142.06353858	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe