CID 2775315

1,4-dichloro-4-methylpentane

Structural Information

Molecular Formula

C₆H₁₂Cl₂

SMILES

CC(C)(CCCCl)Cl

InChI

InChI=1S/C6H12Cl2/c1-6(2,8)4-3-5-7/h3-5H2,1-2H3

InChIKey

QMQDOJKBGXQCRR-UHFFFAOYSA-N

Compound name

1,4-dichloro-4-methylpentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 154.0316 Da
Monoisotopic Mass: 2.7
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]+	155.03888	130.4
[M+Na]+	177.02082	139.2
[M-H]-	153.02432	130.2
[M+NH4]+	172.06542	153.0
[M+K]+	192.99476	135.4
[M+H-H2O]+	137.02886	128.3
[M+HCOO]-	199.02980	143.0
[M+CH3COO]-	213.04545	176.6
[M+Na-2H]-	175.00627	136.9
[M]+	154.03105	133.6
[M]-	154.03215	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe