CID 126836032

2-(6-carbamoylpyridin-3-yl)acetic acid

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C1=CC(=NC=C1CC(=O)O)C(=O)N
InChI
InChI=1S/C8H8N2O3/c9-8(13)6-2-1-5(4-10-6)3-7(11)12/h1-2,4H,3H2,(H2,9,13)(H,11,12)
InChIKey
KYMSKWIIDCFTAL-UHFFFAOYSA-N
Compound name
2-(6-carbamoylpyridin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0535 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06078 135.9
[M+Na]+ 203.04272 143.3
[M-H]- 179.04622 136.7
[M+NH4]+ 198.08732 153.1
[M+K]+ 219.01666 141.5
[M+H-H2O]+ 163.05076 129.3
[M+HCOO]- 225.05170 157.5
[M+CH3COO]- 239.06735 179.9
[M+Na-2H]- 201.02817 140.3
[M]+ 180.05295 134.3
[M]- 180.05405 134.3
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.