CID 2779236

175203-69-7

Structural Information

Molecular Formula
C14H9NO2
SMILES
C1=CC=C(C=C1)C#CC2=CC(=CN=C2)C(=O)O
InChI
InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)
InChIKey
DXJZBANECHYHRT-UHFFFAOYSA-N
Compound name
5-(2-phenylethynyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

100
Patents

223.06332 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07060 153.3
[M+Na]+ 246.05254 163.3
[M-H]- 222.05604 154.9
[M+NH4]+ 241.09714 167.1
[M+K]+ 262.02648 156.7
[M+H-H2O]+ 206.06058 139.5
[M+HCOO]- 268.06152 168.7
[M+CH3COO]- 282.07717 192.1
[M+Na-2H]- 244.03799 157.4
[M]+ 223.06277 146.4
[M]- 223.06387 146.4
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