CID 4349444

1-chloro-2-octyne

Structural Information

Molecular Formula
C8H13Cl
SMILES
CCCCCC#CCCl
InChI
InChI=1S/C8H13Cl/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3
InChIKey
OUMUOQQKEAGFCJ-UHFFFAOYSA-N
Compound name
1-chlorooct-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

144.07057 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.07785 126.6
[M+Na]+ 167.05979 138.5
[M+NH4]+ 162.10439 132.2
[M+K]+ 183.03373 128.2
[M-H]- 143.06329 119.4
[M+Na-2H]- 165.04524 129.1
[M]+ 144.07002 125.7
[M]- 144.07112 125.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe