CID 2822327

Oprea1_005092

Structural Information

Molecular Formula
C21H16N2O2
SMILES
COC1=CC=CC=C1NC(=O)C2=CN=CC(=C2)C#CC3=CC=CC=C3
InChI
InChI=1S/C21H16N2O2/c1-25-20-10-6-5-9-19(20)23-21(24)18-13-17(14-22-15-18)12-11-16-7-3-2-4-8-16/h2-10,13-15H,1H3,(H,23,24)
InChIKey
BTRYIDDUDDFANX-UHFFFAOYSA-N
Compound name
N-(2-methoxyphenyl)-5-(2-phenylethynyl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

328.1212 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.128476 184.6
[M+Na]+ 351.110418 193.3
[M-H]- 327.113924 188.9
[M+NH4]+ 346.155023 194.1
[M+K]+ 367.084358 184.7
[M+H-H2O]+ 311.118460 168.1
[M+HCOO]- 373.119401 200.7
[M+CH3COO]- 387.135051 192.4
[M+Na-2H]- 349.095866 186.9
[M]+ 328.12065142 178.2
[M]- 328.12174858 178.2
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

No patent data available for this compound.