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

49
Patents

147.03203 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.039306 130.4
[M+Na]+ 170.021248 140.3
[M-H]- 146.024754 129.9
[M+NH4]+ 165.065853 147.3
[M+K]+ 185.995188 136.8
[M+H-H2O]+ 130.029290 118.1
[M+HCOO]- 192.030231 146.5
[M+CH3COO]- 206.045881 178.6
[M+Na-2H]- 168.006696 136.2
[M]+ 147.03148142 123.8
[M]- 147.03257858 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