CID 68499

Nicotinuric acid

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C1=CC(=CN=C1)C(=O)NCC(=O)O
InChI
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKey
ZBSGKPYXQINNGF-UHFFFAOYSA-N
Compound name
2-(pyridine-3-carbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

50
References

1229
Patents

180.0535 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 135.9
[M+Na]+ 203.042718 142.4
[M-H]- 179.046224 136.8
[M+NH4]+ 198.087323 153.1
[M+K]+ 219.016658 140.9
[M+H-H2O]+ 163.050760 129.0
[M+HCOO]- 225.051701 158.1
[M+CH3COO]- 239.067351 178.6
[M+Na-2H]- 201.028166 142.0
[M]+ 180.05295142 134.8
[M]- 180.05404858 134.8
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