CID 387487

Nsc681288

Structural Information

Molecular Formula
C19H15NO4
SMILES
COC(=O)C1=CC=C(C=C1)NCC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H15NO4/c1-24-19(23)12-6-8-14(9-7-12)20-11-13-10-17(21)15-4-2-3-5-16(15)18(13)22/h2-10,20H,11H2,1H3
InChIKey
JJDSELOYDNQKKK-UHFFFAOYSA-N
Compound name
methyl 4-[(1,4-dioxonaphthalen-2-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

321.1001 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10738 172.0
[M+Na]+ 344.08932 179.6
[M-H]- 320.09282 179.7
[M+NH4]+ 339.13392 186.7
[M+K]+ 360.06326 175.6
[M+H-H2O]+ 304.09736 163.4
[M+HCOO]- 366.09830 194.2
[M+CH3COO]- 380.11395 211.1
[M+Na-2H]- 342.07477 176.1
[M]+ 321.09955 173.8
[M]- 321.10065 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.