CID 11848643

693245-80-6

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

COC1(CCOCC1=O)OC

InChI

InChI=1S/C7H12O4/c1-9-7(10-2)3-4-11-5-6(7)8/h3-5H2,1-2H3

InChIKey

VSYYQDBTLGSLRK-UHFFFAOYSA-N

Compound name

4,4-dimethoxyoxan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 160.07356 Da
Monoisotopic Mass: -0.3
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]+	161.080836	129.2
[M+Na]+	183.062778	136.4
[M-H]-	159.066284	133.4
[M+NH4]+	178.107383	150.7
[M+K]+	199.036718	138.4
[M+H-H2O]+	143.070820	124.7
[M+HCOO]-	205.071761	150.3
[M+CH3COO]-	219.087411	174.3
[M+Na-2H]-	181.048226	137.3
[M]+	160.07301142	130.6
[M]-	160.07410858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe