CID 520465

1,3-dichloropentane

Structural Information

Molecular Formula

C₅H₁₀Cl₂

SMILES

CCC(CCCl)Cl

InChI

InChI=1S/C5H10Cl2/c1-2-5(7)3-4-6/h5H,2-4H2,1H3

InChIKey

QMLLRWZQACTYAX-UHFFFAOYSA-N

Compound name

1,3-dichloropentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 196
Patents: 140.01596 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]+	141.02324	125.3
[M+Na]+	163.00518	133.8
[M-H]-	139.00868	125.0
[M+NH4]+	158.04978	148.2
[M+K]+	178.97912	130.4
[M+H-H2O]+	123.01322	123.0
[M+HCOO]-	185.01416	138.8
[M+CH3COO]-	199.02981	174.1
[M+Na-2H]-	160.99063	130.6
[M]+	140.01541	128.0
[M]-	140.01651	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe