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]+ 164.034226 134.3
[M+Na]+ 186.016168 144.8
[M-H]- 162.019674 132.9
[M+NH4]+ 181.060773 150.1
[M+K]+ 201.990108 140.6
[M+H-H2O]+ 146.024210 122.4
[M+HCOO]- 208.025151 149.3
[M+CH3COO]- 222.040801 178.6
[M+Na-2H]- 184.001616 138.8
[M]+ 163.02640142 127.0
[M]- 163.02749858 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.