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]+ 297.086976 163.5
[M+Na]+ 319.068918 170.5
[M-H]- 295.072424 172.0
[M+NH4]+ 314.113523 176.8
[M+K]+ 335.042858 163.5
[M+H-H2O]+ 279.076960 159.2
[M+HCOO]- 341.077901 188.3
[M+CH3COO]- 355.093551 199.2
[M+Na-2H]- 317.054366 173.8
[M]+ 296.07915142 163.9
[M]- 296.08024858 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.