CID 108111034

1695322-38-3

Structural Information

Molecular Formula
C8H5NO3
SMILES
C1=CC(=O)NC(=C1)C#CC(=O)O
InChI
InChI=1S/C8H5NO3/c10-7-3-1-2-6(9-7)4-5-8(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey
YWOIEJGISNOKBR-UHFFFAOYSA-N
Compound name
3-(6-oxo-1H-pyridin-2-yl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.02695 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03423 134.3
[M+Na]+ 186.01617 144.8
[M-H]- 162.01967 132.9
[M+NH4]+ 181.06077 150.1
[M+K]+ 201.99011 140.6
[M+H-H2O]+ 146.02421 122.4
[M+HCOO]- 208.02515 149.3
[M+CH3COO]- 222.04080 178.6
[M+Na-2H]- 184.00162 138.8
[M]+ 163.02640 127.0
[M]- 163.02750 127.0
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

No patent data available for this compound.