CID 54689376

Chembl247123

Structural Information

Molecular Formula
C13H15NO6
SMILES
COC1=CC(=C(C=C1)CNC(=O)/C=C(/C(=O)O)\O)OC
InChI
InChI=1S/C13H15NO6/c1-19-9-4-3-8(11(5-9)20-2)7-14-12(16)6-10(15)13(17)18/h3-6,15H,7H2,1-2H3,(H,14,16)(H,17,18)/b10-6-
InChIKey
NBMFIKCTUITMPP-POHAHGRESA-N
Compound name
(Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.08994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 160.9
[M+Na]+ 304.07916 166.2
[M-H]- 280.08266 161.7
[M+NH4]+ 299.12376 174.8
[M+K]+ 320.05310 165.0
[M+H-H2O]+ 264.08720 154.2
[M+HCOO]- 326.08814 180.9
[M+CH3COO]- 340.10379 197.3
[M+Na-2H]- 302.06461 161.4
[M]+ 281.08939 162.9
[M]- 281.09049 162.9
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.