CID 6723

4-pyridoxic acid

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

286
References

1551
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 135.7
[M+Na]+ 206.04238 144.9
[M-H]- 182.04588 135.0
[M+NH4]+ 201.08698 152.7
[M+K]+ 222.01632 142.5
[M+H-H2O]+ 166.05042 130.2
[M+HCOO]- 228.05136 154.8
[M+CH3COO]- 242.06701 175.2
[M+Na-2H]- 204.02783 139.7
[M]+ 183.05261 135.8
[M]- 183.05371 135.8
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