CID 54730621

Chembl247721

Structural Information

Molecular Formula
C10H9ClN2O4
SMILES
C1=CC(=NC=C1CNC(=O)/C=C(/C(=O)O)\O)Cl
InChI
InChI=1S/C10H9ClN2O4/c11-8-2-1-6(4-12-8)5-13-9(15)3-7(14)10(16)17/h1-4,14H,5H2,(H,13,15)(H,16,17)/b7-3-
InChIKey
ABEARWUUGRUQGA-CLTKARDFSA-N
Compound name
(Z)-4-[(6-chloropyridin-3-yl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.0251 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.03238 151.4
[M+Na]+ 279.01432 158.3
[M-H]- 255.01782 151.1
[M+NH4]+ 274.05892 165.9
[M+K]+ 294.98826 154.2
[M+H-H2O]+ 239.02236 145.7
[M+HCOO]- 301.02330 166.5
[M+CH3COO]- 315.03895 189.0
[M+Na-2H]- 276.99977 153.9
[M]+ 256.02455 151.7
[M]- 256.02565 151.7
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

No patent data available for this compound.