CID 2040

Afloqualone

Structural Information

Molecular Formula

C₁₆H₁₄FN₃O

SMILES

CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF

InChI

InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3

InChIKey

VDOSWXIDETXFET-UHFFFAOYSA-N

Compound name

6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 40
References: 978
Patents: 283.1121 Da
Monoisotopic Mass: 2.2
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]+	284.11938	164.8
[M+Na]+	306.10132	180.6
[M+NH4]+	301.14592	172.3
[M+K]+	322.07526	172.4
[M-H]-	282.10482	168.4
[M+Na-2H]-	304.08677	173.0
[M]+	283.11155	168.1
[M]-	283.11265	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe