CID 43414692

1154914-12-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

180.0535 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 135.6
[M+Na]+ 203.042718 143.0
[M-H]- 179.046224 137.0
[M+NH4]+ 198.087323 153.1
[M+K]+ 219.016658 141.6
[M+H-H2O]+ 163.050760 129.0
[M+HCOO]- 225.051701 157.8
[M+CH3COO]- 239.067351 179.9
[M+Na-2H]- 201.028166 141.0
[M]+ 180.05295142 134.9
[M]- 180.05404858 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

No literature data available for this compound.

Patent stripe

patents stripe