CID 12586559

Methyl 2,2,2-trimethoxyacetate

Structural Information

Molecular Formula

C₆H₁₂O₅

SMILES

COC(=O)C(OC)(OC)OC

InChI

InChI=1S/C6H12O5/c1-8-5(7)6(9-2,10-3)11-4/h1-4H3

InChIKey

QTABOWCQAPYNPP-UHFFFAOYSA-N

Compound name

methyl 2,2,2-trimethoxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 220
Patents: 164.06847 Da
Monoisotopic Mass: -0.2
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]+	165.075746	131.2
[M+Na]+	187.057688	138.9
[M-H]-	163.061194	131.9
[M+NH4]+	182.102293	152.1
[M+K]+	203.031628	141.4
[M+H-H2O]+	147.065730	126.9
[M+HCOO]-	209.066671	154.0
[M+CH3COO]-	223.082321	176.8
[M+Na-2H]-	185.043136	138.2
[M]+	164.06792142	138.0
[M]-	164.06901858	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe