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]+ 282.097216 160.9
[M+Na]+ 304.079158 166.2
[M-H]- 280.082664 161.7
[M+NH4]+ 299.123763 174.8
[M+K]+ 320.053098 165.0
[M+H-H2O]+ 264.087200 154.2
[M+HCOO]- 326.088141 180.9
[M+CH3COO]- 340.103791 197.3
[M+Na-2H]- 302.064606 161.4
[M]+ 281.08939142 162.9
[M]- 281.09048858 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.