CID 63708

Chi 18

Structural Information

Molecular Formula
C15H11N3O3
SMILES
CC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O3/c1-10-16-14-5-3-2-4-13(14)15(19)17(10)11-6-8-12(9-7-11)18(20)21/h2-9H,1H3
InChIKey
YOHKWEFKBJNRBR-UHFFFAOYSA-N
Compound name
2-methyl-3-(4-nitrophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

281.08005 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08733 161.1
[M+Na]+ 304.06927 170.4
[M-H]- 280.07277 166.9
[M+NH4]+ 299.11387 174.4
[M+K]+ 320.04321 161.5
[M+H-H2O]+ 264.07731 156.0
[M+HCOO]- 326.07825 183.4
[M+CH3COO]- 340.09390 195.5
[M+Na-2H]- 302.05472 170.4
[M]+ 281.07950 161.0
[M]- 281.08060 161.0
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.