CID 15955829

Chembl198684

Structural Information

Molecular Formula
C14H13NO5
SMILES
CC(C(=O)OC)NC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C14H13NO5/c1-7(14(19)20-2)15-10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-7,15-16H,1-2H3
InChIKey
JTRJUAKGQGMAKO-UHFFFAOYSA-N
Compound name
methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.07938 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 157.0
[M+Na]+ 298.06860 164.8
[M-H]- 274.07210 160.6
[M+NH4]+ 293.11320 173.4
[M+K]+ 314.04254 162.7
[M+H-H2O]+ 258.07664 150.7
[M+HCOO]- 320.07758 177.3
[M+CH3COO]- 334.09323 200.9
[M+Na-2H]- 296.05405 159.9
[M]+ 275.07883 158.8
[M]- 275.07993 158.8
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.