CID 165707322

5-(but-3-yn-1-yl)-2-chloropyridine

Structural Information

Molecular Formula
C9H8ClN
SMILES
C#CCCC1=CN=C(C=C1)Cl
InChI
InChI=1S/C9H8ClN/c1-2-3-4-8-5-6-9(10)11-7-8/h1,5-7H,3-4H2
InChIKey
NXXISPKYVSMPLO-UHFFFAOYSA-N
Compound name
5-but-3-ynyl-2-chloropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.03453 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.041806 130.5
[M+Na]+ 188.023748 142.2
[M-H]- 164.027254 131.2
[M+NH4]+ 183.068353 148.6
[M+K]+ 203.997688 136.5
[M+H-H2O]+ 148.031790 119.0
[M+HCOO]- 210.032731 143.9
[M+CH3COO]- 224.048381 185.9
[M+Na-2H]- 186.009196 136.8
[M]+ 165.03398142 126.9
[M]- 165.03507858 126.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.