CID 3016497

100960-03-0

Structural Information

Molecular Formula
C7H7NO3
SMILES
C1=CNC(=O)C(=C1)CC(=O)O
InChI
InChI=1S/C7H7NO3/c9-6(10)4-5-2-1-3-8-7(5)11/h1-3H,4H2,(H,8,11)(H,9,10)
InChIKey
FYASBBZWSBMUNJ-UHFFFAOYSA-N
Compound name
2-(2-oxo-1H-pyridin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

153.04259 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.049866 127.5
[M+Na]+ 176.031808 136.1
[M-H]- 152.035314 127.6
[M+NH4]+ 171.076413 145.9
[M+K]+ 192.005748 133.5
[M+H-H2O]+ 136.039850 121.8
[M+HCOO]- 198.040791 148.5
[M+CH3COO]- 212.056441 169.1
[M+Na-2H]- 174.017256 133.9
[M]+ 153.04204142 126.1
[M]- 153.04313858 126.1
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