CID 63719

2-methyl-3-(3-nitro-phenyl)-3h-quinazolin-4-one

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

9
References

6
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

patents stripe