CID 1050

Pyridoxal

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=NC=C(C(=C1O)C=O)CO
InChI
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKey
RADKZDMFGJYCBB-UHFFFAOYSA-N
Compound name
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2276
References

112485
Patents

167.05824 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.0
[M+Na]+ 190.04746 142.0
[M-H]- 166.05096 132.6
[M+NH4]+ 185.09206 150.5
[M+K]+ 206.02140 139.4
[M+H-H2O]+ 150.05550 126.4
[M+HCOO]- 212.05644 153.4
[M+CH3COO]- 226.07209 174.5
[M+Na-2H]- 188.03291 137.7
[M]+ 167.05769 133.1
[M]- 167.05879 133.1
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