CID 641125

59938-07-7

Structural Information

Molecular Formula

C₆H₇Cl₃O₂

SMILES

CCO/C=C/C(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H7Cl3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+

InChIKey

VKNLVLNOHCTKII-ONEGZZNKSA-N

Compound name

(E)-1,1,1-trichloro-4-ethoxybut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 363
Patents: 215.95116 Da
Monoisotopic Mass: 2.4
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]+	216.95844	139.2
[M+Na]+	238.94038	148.4
[M-H]-	214.94388	138.4
[M+NH4]+	233.98498	159.1
[M+K]+	254.91432	143.6
[M+H-H2O]+	198.94842	137.8
[M+HCOO]-	260.94936	146.5
[M+CH3COO]-	274.96501	183.5
[M+Na-2H]-	236.92583	143.6
[M]+	215.95061	143.1
[M]-	215.95171	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe