CID 53414637

2-ethynyl-isonicotinic acid

Structural Information

Molecular Formula
C8H5NO2
SMILES
C#CC1=NC=CC(=C1)C(=O)O
InChI
InChI=1S/C8H5NO2/c1-2-7-5-6(8(10)11)3-4-9-7/h1,3-5H,(H,10,11)
InChIKey
DRTFNCQGQSHJCR-UHFFFAOYSA-N
Compound name
2-ethynylpyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

147.03203 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 129.5
[M+Na]+ 170.02125 141.8
[M+NH4]+ 165.06585 133.5
[M+K]+ 185.99519 133.7
[M-H]- 146.02475 122.1
[M+Na-2H]- 168.00670 132.9
[M]+ 147.03148 128.2
[M]- 147.03258 128.2
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