CID 12723675

Orthodichloroacetic acid triethyl ester

Structural Information

Molecular Formula

C₈H₁₆Cl₂O₃

SMILES

CCOC(C(Cl)Cl)(OCC)OCC

InChI

InChI=1S/C8H16Cl2O3/c1-4-11-8(7(9)10,12-5-2)13-6-3/h7H,4-6H2,1-3H3

InChIKey

ZKMPARWUDMKPMZ-UHFFFAOYSA-N

Compound name

2,2-dichloro-1,1,1-triethoxyethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 230.04765 Da
Monoisotopic Mass: 2.3
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]+	231.05493	146.7
[M+Na]+	253.03687	154.5
[M-H]-	229.04037	146.5
[M+NH4]+	248.08147	166.3
[M+K]+	269.01081	152.0
[M+H-H2O]+	213.04491	143.9
[M+HCOO]-	275.04585	158.6
[M+CH3COO]-	289.06150	188.8
[M+Na-2H]-	251.02232	151.3
[M]+	230.04710	154.6
[M]-	230.04820	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe