CID 85591144

4-ethynylpyridine-2,6-dicarboxylic acid

Structural Information

Molecular Formula
C9H5NO4
SMILES
C#CC1=CC(=NC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H5NO4/c1-2-5-3-6(8(11)12)10-7(4-5)9(13)14/h1,3-4H,(H,11,12)(H,13,14)
InChIKey
TUICWVDBXCDYBT-UHFFFAOYSA-N
Compound name
4-ethynylpyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.02185 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.029126 139.3
[M+Na]+ 214.011068 149.6
[M-H]- 190.014574 138.1
[M+NH4]+ 209.055673 154.0
[M+K]+ 229.985008 146.5
[M+H-H2O]+ 174.019110 127.3
[M+HCOO]- 236.020051 153.3
[M+CH3COO]- 250.035701 186.3
[M+Na-2H]- 211.996516 141.7
[M]+ 191.02130142 133.5
[M]- 191.02239858 133.5
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.