CID 63356

Chi 21

Structural Information

Molecular Formula

C₁₆H₁₃N₃O₃

SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])N2C(=NC3=CC=CC=C3C2=O)C

InChI

InChI=1S/C16H13N3O3/c1-10-9-12(19(21)22)7-8-15(10)18-11(2)17-14-6-4-3-5-13(14)16(18)20/h3-9H,1-2H3

InChIKey

WZROKYYKHIRGGG-UHFFFAOYSA-N

Compound name

2-methyl-3-(2-methyl-4-nitrophenyl)quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 295.0957 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.102976	166.1
[M+Na]+	318.084918	175.8
[M-H]-	294.088424	172.1
[M+NH4]+	313.129523	179.1
[M+K]+	334.058858	166.8
[M+H-H2O]+	278.092960	161.0
[M+HCOO]-	340.093901	188.0
[M+CH3COO]-	354.109551	199.7
[M+Na-2H]-	316.070366	174.2
[M]+	295.09515142	166.8
[M]-	295.09624858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe