CID 39684

4-benzylamino-3-nitrocoumarin

Structural Information

Molecular Formula
C16H12N2O4
SMILES
C1=CC=C(C=C1)CNC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O4/c19-16-15(18(20)21)14(12-8-4-5-9-13(12)22-16)17-10-11-6-2-1-3-7-11/h1-9,17H,10H2
InChIKey
DLBIJZSVHCCMOX-UHFFFAOYSA-N
Compound name
4-(benzylamino)-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

296.0797 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08698 163.6
[M+Na]+ 319.06892 179.8
[M+NH4]+ 314.11352 171.9
[M+K]+ 335.04286 174.7
[M-H]- 295.07242 171.7
[M+Na-2H]- 317.05437 172.4
[M]+ 296.07915 168.2
[M]- 296.08025 168.2
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.