CID 45489877

2445792-95-8

Structural Information

Molecular Formula
C8H5NO2
SMILES
C1=CC=NC(=C1)C#CC(=O)O
InChI
InChI=1S/C8H5NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-3,6H,(H,10,11)
InChIKey
PALVOZXUYYJTDL-UHFFFAOYSA-N
Compound name
3-pyridin-2-ylprop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

147.03203 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 130.4
[M+Na]+ 170.02125 140.3
[M-H]- 146.02475 129.9
[M+NH4]+ 165.06585 147.3
[M+K]+ 185.99519 136.8
[M+H-H2O]+ 130.02929 118.1
[M+HCOO]- 192.03023 146.5
[M+CH3COO]- 206.04588 178.6
[M+Na-2H]- 168.00670 136.2
[M]+ 147.03148 123.8
[M]- 147.03258 123.8
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