CID 77523

1,12-dichlorododecane

Structural Information

Molecular Formula

C₁₂H₂₄Cl₂

SMILES

C(CCCCCCCl)CCCCCCl

InChI

InChI=1S/C12H24Cl2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2

InChIKey

RNXPZVYZVHJVHM-UHFFFAOYSA-N

Compound name

1,12-dichlorododecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 500
Patents: 238.1255 Da
Monoisotopic Mass: 6.1
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]+	239.13278	157.7
[M+Na]+	261.11472	163.6
[M-H]-	237.11822	156.0
[M+NH4]+	256.15932	176.9
[M+K]+	277.08866	157.9
[M+H-H2O]+	221.12276	153.8
[M+HCOO]-	283.12370	169.8
[M+CH3COO]-	297.13935	194.0
[M+Na-2H]-	259.10017	160.3
[M]+	238.12495	163.7
[M]-	238.12605	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe