CID 527153

2,2,2-trichloroethyl butyrate

Structural Information

Molecular Formula

C₆H₉Cl₃O₂

SMILES

CCCC(=O)OCC(Cl)(Cl)Cl

InChI

InChI=1S/C6H9Cl3O2/c1-2-3-5(10)11-4-6(7,8)9/h2-4H2,1H3

InChIKey

WRMIVVLGWCQXNE-UHFFFAOYSA-N

Compound name

2,2,2-trichloroethyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 200
Patents: 217.96681 Da
Monoisotopic Mass: 2.8
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]+	218.97409	140.2
[M+Na]+	240.95603	149.1
[M-H]-	216.95953	139.3
[M+NH4]+	236.00063	160.1
[M+K]+	256.92997	144.9
[M+H-H2O]+	200.96407	138.7
[M+HCOO]-	262.96501	147.3
[M+CH3COO]-	276.98066	184.4
[M+Na-2H]-	238.94148	144.6
[M]+	217.96626	144.7
[M]-	217.96736	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe