CID 229844

3791-79-5

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC1CC(=CC(=O)O1)OC

InChI

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

InChIKey

TWJYJKOEWGZNIB-UHFFFAOYSA-N

Compound name

4-methoxy-2-methyl-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 142.06299 Da
Monoisotopic Mass: 0.8
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	124.7
[M+Na]+	165.05221	133.2
[M-H]-	141.05571	129.5
[M+NH4]+	160.09681	145.5
[M+K]+	181.02615	134.2
[M+H-H2O]+	125.06025	119.8
[M+HCOO]-	187.06119	147.1
[M+CH3COO]-	201.07684	173.4
[M+Na-2H]-	163.03766	131.9
[M]+	142.06244	126.2
[M]-	142.06354	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe