CID 272001

6-chloro-1-hexyne

Structural Information

Molecular Formula

SMILES

C#CCCCCCl

InChI

InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2

InChIKey

ZUKOCGMVJUXIJA-UHFFFAOYSA-N

Compound name

6-chlorohex-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 615
Patents: 116.039276 Da
Monoisotopic Mass: 2.1
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]+	117.04655	118.9
[M+Na]+	139.02849	129.6
[M-H]-	115.03200	118.8
[M+NH4]+	134.07310	140.2
[M+K]+	155.00243	126.0
[M+H-H2O]+	99.036536	109.9
[M+HCOO]-	161.03748	133.3
[M+CH3COO]-	175.05313	179.1
[M+Na-2H]-	137.01394	125.5
[M]+	116.03873	116.0
[M]-	116.03982	116.0

Literature stripe

literature stripe

Patent stripe

patents stripe