CID 440898

5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
CC1=NC=C(C(=C1O)C(=O)O)C=O
InChI
InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)
InChIKey
JTWNWNJMNSJYDL-UHFFFAOYSA-N
Compound name
5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

71
Patents

181.0375 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.3
[M+Na]+ 204.02672 143.2
[M-H]- 180.03022 134.0
[M+NH4]+ 199.07132 151.0
[M+K]+ 220.00066 141.1
[M+H-H2O]+ 164.03476 127.7
[M+HCOO]- 226.03570 154.2
[M+CH3COO]- 240.05135 176.7
[M+Na-2H]- 202.01217 137.8
[M]+ 181.03695 134.5
[M]- 181.03805 134.5
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