CID 69965

1,7-dichloroheptane

Structural Information

Molecular Formula

C₇H₁₄Cl₂

SMILES

C(CCCCl)CCCCl

InChI

InChI=1S/C7H14Cl2/c8-6-4-2-1-3-5-7-9/h1-7H2

InChIKey

PSEMXLIZFGUOGC-UHFFFAOYSA-N

Compound name

1,7-dichloroheptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 727
Patents: 168.04726 Da
Monoisotopic Mass: 3.4
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]+	169.054536	134.7
[M+Na]+	191.036478	142.6
[M-H]-	167.039984	133.9
[M+NH4]+	186.081083	156.6
[M+K]+	207.010418	138.3
[M+H-H2O]+	151.044520	131.9
[M+HCOO]-	213.045461	148.5
[M+CH3COO]-	227.061111	179.3
[M+Na-2H]-	189.021926	140.1
[M]+	168.04671142	138.7
[M]-	168.04780858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe