CID 83175

2-(2-phenylethynyl)pyridine

Structural Information

Molecular Formula
C13H9N
SMILES
C1=CC=C(C=C1)C#CC2=CC=CC=N2
InChI
InChI=1S/C13H9N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-8,11H
InChIKey
RODTWUBQTXSTLJ-UHFFFAOYSA-N
Compound name
2-(2-phenylethynyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

224
Patents

179.0735 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.080776 141.4
[M+Na]+ 202.062718 151.6
[M-H]- 178.066224 143.9
[M+NH4]+ 197.107323 157.4
[M+K]+ 218.036658 144.8
[M+H-H2O]+ 162.070760 127.6
[M+HCOO]- 224.071701 158.8
[M+CH3COO]- 238.087351 152.5
[M+Na-2H]- 200.048166 148.5
[M]+ 179.07295142 134.2
[M]- 179.07404858 134.2
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