CID 167735214

1,4-dichloro-4-methylpentan-2-one

Structural Information

Molecular Formula

C₆H₁₀Cl₂O

SMILES

CC(C)(CC(=O)CCl)Cl

InChI

InChI=1S/C6H10Cl2O/c1-6(2,8)3-5(9)4-7/h3-4H2,1-2H3

InChIKey

VUAMCWAERMLPSX-UHFFFAOYSA-N

Compound name

1,4-dichloro-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 168.01086 Da
Monoisotopic Mass: 1.7
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]+	169.01814	131.1
[M+Na]+	191.00008	140.0
[M-H]-	167.00358	131.2
[M+NH4]+	186.04468	153.1
[M+K]+	206.97402	136.5
[M+H-H2O]+	151.00812	129.2
[M+HCOO]-	213.00906	143.3
[M+CH3COO]-	227.02471	178.2
[M+Na-2H]-	188.98553	136.6
[M]+	168.01031	134.6
[M]-	168.01141	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.