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 163.5
[M+Na]+ 319.06892 170.5
[M-H]- 295.07242 172.0
[M+NH4]+ 314.11352 176.8
[M+K]+ 335.04286 163.5
[M+H-H2O]+ 279.07696 159.2
[M+HCOO]- 341.07790 188.3
[M+CH3COO]- 355.09355 199.2
[M+Na-2H]- 317.05437 173.8
[M]+ 296.07915 163.9
[M]- 296.08025 163.9
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.