CID 246749

1,7-dichloro-heptan-4-one

Structural Information

Molecular Formula

C₇H₁₂Cl₂O

SMILES

C(CC(=O)CCCCl)CCl

InChI

InChI=1S/C7H12Cl2O/c8-5-1-3-7(10)4-2-6-9/h1-6H2

InChIKey

SCKUIKDAPAUGBE-UHFFFAOYSA-N

Compound name

1,7-dichloroheptan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 119
Patents: 182.02652 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]+	183.033796	136.1
[M+Na]+	205.015738	144.1
[M-H]-	181.019244	135.5
[M+NH4]+	200.060343	157.3
[M+K]+	220.989678	140.0
[M+H-H2O]+	165.023780	133.3
[M+HCOO]-	227.024721	149.4
[M+CH3COO]-	241.040371	180.9
[M+Na-2H]-	203.001186	140.3
[M]+	182.02597142	140.4
[M]-	182.02706858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe