CID 5278292

5-acetamidopyridine-2-carboxylic acid

Structural Information

Molecular Formula
C8H8N2O3
SMILES
CC(=O)NC1=CN=C(C=C1)C(=O)O
InChI
InChI=1S/C8H8N2O3/c1-5(11)10-6-2-3-7(8(12)13)9-4-6/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
WPZGIHCOKAJSHJ-UHFFFAOYSA-N
Compound name
5-acetamidopyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

180.0535 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06078 135.6
[M+Na]+ 203.04272 143.0
[M-H]- 179.04622 137.0
[M+NH4]+ 198.08732 153.1
[M+K]+ 219.01666 141.6
[M+H-H2O]+ 163.05076 129.0
[M+HCOO]- 225.05170 157.8
[M+CH3COO]- 239.06735 179.9
[M+Na-2H]- 201.02817 141.0
[M]+ 180.05295 134.9
[M]- 180.05405 134.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe