CID 21082899

861221-32-1

Structural Information

Molecular Formula
C8H10NO4
SMILES
C1=CC(=[N+](C=C1O)CC(=O)O)CO
InChI
InChI=1S/C8H9NO4/c10-5-6-1-2-7(11)3-9(6)4-8(12)13/h1-3,10H,4-5H2,(H-,11,12,13)/p+1
InChIKey
NXPIAMKLWFQNSB-UHFFFAOYSA-O
Compound name
2-[5-hydroxy-2-(hydroxymethyl)pyridin-1-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

184.06099 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06827 136.9
[M+Na]+ 207.05021 145.0
[M-H]- 183.05371 136.1
[M+NH4]+ 202.09481 153.3
[M+K]+ 223.02415 137.0
[M+H-H2O]+ 167.05825 133.9
[M+HCOO]- 229.05919 155.8
[M+CH3COO]- 243.07484 166.6
[M+Na-2H]- 205.03566 144.0
[M]+ 184.06044 135.2
[M]- 184.06154 135.2
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