CID 135463719

2-amino-6-(4-nitrobenzyl)amino-3h-quinolin-4-one

Structural Information

Molecular Formula
C15H13N5O3
SMILES
C1=CC(=CC=C1CNC2=CC3=C(C=C2)N=C(NC3=O)N)[N+](=O)[O-]
InChI
InChI=1S/C15H13N5O3/c16-15-18-13-6-3-10(7-12(13)14(21)19-15)17-8-9-1-4-11(5-2-9)20(22)23/h1-7,17H,8H2,(H3,16,18,19,21)
InChIKey
LOFBWZGEKDWEDM-UHFFFAOYSA-N
Compound name
2-amino-6-[(4-nitrophenyl)methylamino]-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10184 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10912 164.9
[M+Na]+ 334.09106 171.8
[M-H]- 310.09456 168.8
[M+NH4]+ 329.13566 175.2
[M+K]+ 350.06500 161.9
[M+H-H2O]+ 294.09910 159.7
[M+HCOO]- 356.10004 187.2
[M+CH3COO]- 370.11569 202.4
[M+Na-2H]- 332.07651 174.7
[M]+ 311.10129 160.9
[M]- 311.10239 160.9
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.