CID 440474

5-pyridoxate

Structural Information

Molecular Formula
C8H9NO4
SMILES
CC1=NC=C(C(=C1O)CO)C(=O)O
InChI
InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)
InChIKey
VJZTVPVXKYQRJZ-UHFFFAOYSA-N
Compound name
5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

16
Patents

183.05316 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 137.0
[M+Na]+ 206.04238 148.2
[M+NH4]+ 201.08698 142.7
[M+K]+ 222.01632 145.0
[M-H]- 182.04588 135.6
[M+Na-2H]- 204.02783 140.7
[M]+ 183.05261 137.8
[M]- 183.05371 137.8
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