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]+ 192.02913 139.3
[M+Na]+ 214.01107 149.6
[M-H]- 190.01457 138.1
[M+NH4]+ 209.05567 154.0
[M+K]+ 229.98501 146.5
[M+H-H2O]+ 174.01911 127.3
[M+HCOO]- 236.02005 153.3
[M+CH3COO]- 250.03570 186.3
[M+Na-2H]- 211.99652 141.7
[M]+ 191.02130 133.5
[M]- 191.02240 133.6
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.