CID 132541096

1,1,1,3,5,7,9,11,11-nonachloroundecane

Structural Information

Molecular Formula

C₁₁H₁₅Cl₉

SMILES

C(C(CC(CC(Cl)Cl)Cl)Cl)C(CC(CC(Cl)(Cl)Cl)Cl)Cl

InChI

InChI=1S/C11H15Cl9/c12-6(2-8(14)4-10(16)17)1-7(13)3-9(15)5-11(18,19)20/h6-10H,1-5H2

InChIKey

KMRBTUMTZQIMDK-UHFFFAOYSA-N

Compound name

1,1,1,3,5,7,9,11,11-nonachloroundecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 461.83704 Da
Monoisotopic Mass: 7.8
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]+	462.844316	205.7
[M+Na]+	484.826258	204.2
[M-H]-	460.829764	192.9
[M+NH4]+	479.870863	209.3
[M+K]+	500.800198	203.4
[M+H-H2O]+	444.834300	203.2
[M+HCOO]-	506.835241	180.6
[M+CH3COO]-	520.850891	232.1
[M+Na-2H]-	482.811706	192.7
[M]+	461.83649142	192.3
[M]-	461.83758858	192.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.