CID 339277

3-(pyridin-3-yl)prop-2-ynoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
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

No literature data available for this compound.

Patent stripe

patents stripe