CID 79144

1123-19-9

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC(=O)C1(CCOC1=O)C

InChI

InChI=1S/C7H10O3/c1-5(8)7(2)3-4-10-6(7)9/h3-4H2,1-2H3

InChIKey

VKDGCPFTXXDWQJ-UHFFFAOYSA-N

Compound name

3-acetyl-3-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 80
Patents: 142.06299 Da
Monoisotopic Mass: 0.5
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]+	143.07027	125.3
[M+Na]+	165.05221	133.6
[M-H]-	141.05571	129.9
[M+NH4]+	160.09681	149.3
[M+K]+	181.02615	134.6
[M+H-H2O]+	125.06025	121.9
[M+HCOO]-	187.06119	147.5
[M+CH3COO]-	201.07684	171.9
[M+Na-2H]-	163.03766	131.0
[M]+	142.06244	125.9
[M]-	142.06354	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe