CID 151255

1,4,5,6-tetrahydro-6-oxonicotinate

Structural Information

Molecular Formula
C6H7NO3
SMILES
C1CC(=O)NC=C1C(=O)O
InChI
InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)
InChIKey
SDKCWSUZEUBWLP-UHFFFAOYSA-N
Compound name
2-oxo-3,4-dihydro-1H-pyridine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

29
Patents

141.04259 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.049866 126.2
[M+Na]+ 164.031808 133.2
[M-H]- 140.035314 125.7
[M+NH4]+ 159.076413 144.8
[M+K]+ 180.005748 131.3
[M+H-H2O]+ 124.039850 120.7
[M+HCOO]- 186.040791 144.6
[M+CH3COO]- 200.056441 166.7
[M+Na-2H]- 162.017256 131.1
[M]+ 141.04204142 121.6
[M]- 141.04313858 121.6
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