CID 642802

4-[4-(pyridin-4-yl)buta-1,3-diyn-1-yl]pyridine

Structural Information

Molecular Formula
C14H8N2
SMILES
C1=CN=CC=C1C#CC#CC2=CC=NC=C2
InChI
InChI=1S/C14H8N2/c1(3-13-5-9-15-10-6-13)2-4-14-7-11-16-12-8-14/h5-12H
InChIKey
BKRBETINLDNENR-UHFFFAOYSA-N
Compound name
4-(4-pyridin-4-ylbuta-1,3-diynyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

157
Patents

204.06874 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07602 156.4
[M+Na]+ 227.05796 166.4
[M-H]- 203.06146 156.3
[M+NH4]+ 222.10256 165.9
[M+K]+ 243.03190 158.7
[M+H-H2O]+ 187.06600 139.2
[M+HCOO]- 249.06694 164.2
[M+CH3COO]- 263.08259 162.4
[M+Na-2H]- 225.04341 159.1
[M]+ 204.06819 146.0
[M]- 204.06929 146.0
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