CID 440899

Isopyridoxal

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

167.05824 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 132.0
[M+Na]+ 190.047458 142.0
[M-H]- 166.050964 132.6
[M+NH4]+ 185.092063 150.5
[M+K]+ 206.021398 139.4
[M+H-H2O]+ 150.055500 126.4
[M+HCOO]- 212.056441 153.4
[M+CH3COO]- 226.072091 174.5
[M+Na-2H]- 188.032906 137.7
[M]+ 167.05769142 133.1
[M]- 167.05878858 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