CID 9999883

168289-78-9

Structural Information

Molecular Formula
C27H15N3
SMILES
C1=CN=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=NC=C3)C#CC4=CC=NC=C4
InChI
InChI=1S/C27H15N3/c1(22-7-13-28-14-8-22)4-25-19-26(5-2-23-9-15-29-16-10-23)21-27(20-25)6-3-24-11-17-30-18-12-24/h7-21H
InChIKey
BBEZONFKGMUPNJ-UHFFFAOYSA-N
Compound name
4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

381.1266 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13388 188.4
[M+Na]+ 404.11582 196.5
[M-H]- 380.11932 188.3
[M+NH4]+ 399.16042 189.8
[M+K]+ 420.08976 185.7
[M+H-H2O]+ 364.12386 172.2
[M+HCOO]- 426.12480 188.3
[M+CH3COO]- 440.14045 188.3
[M+Na-2H]- 402.10127 185.0
[M]+ 381.12605 177.8
[M]- 381.12715 177.8
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