CID 66221

Triethyl orthoacetate

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

CCOC(C)(OCC)OCC

InChI

InChI=1S/C8H18O3/c1-5-9-8(4,10-6-2)11-7-3/h5-7H2,1-4H3

InChIKey

NDQXKKFRNOPRDW-UHFFFAOYSA-N

Compound name

1,1,1-triethoxyethane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 11919
Patents: 162.1256 Da
Monoisotopic Mass: 1.3
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]+	163.13288	136.9
[M+Na]+	185.11482	143.8
[M-H]-	161.11832	137.2
[M+NH4]+	180.15942	158.1
[M+K]+	201.08876	144.9
[M+H-H2O]+	145.12286	132.5
[M+HCOO]-	207.12380	159.3
[M+CH3COO]-	221.13945	179.6
[M+Na-2H]-	183.10027	143.8
[M]+	162.12505	143.0
[M]-	162.12615	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe