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
5
Annotation Hits

40
References

1059
Patents

283.1121 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.119376 165.5
[M+Na]+ 306.101318 176.8
[M-H]- 282.104824 169.6
[M+NH4]+ 301.145923 179.6
[M+K]+ 322.075258 170.2
[M+H-H2O]+ 266.109360 155.2
[M+HCOO]- 328.110301 185.8
[M+CH3COO]- 342.125951 177.1
[M+Na-2H]- 304.086766 170.7
[M]+ 283.11155142 164.9
[M]- 283.11264858 164.9
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

patents stripe