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

literature stripe

Patent stripe

patents stripe