CID 6737869

Chembl2431619

Structural Information

Molecular Formula
C22H15BrFN3O3
SMILES
COC1=CC(=C(C=C1)Br)C(=O)NN2C(=NC3=CC=CC=C3C2=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H15BrFN3O3/c1-30-15-10-11-18(23)17(12-15)21(28)26-27-20(13-6-8-14(24)9-7-13)25-19-5-3-2-4-16(19)22(27)29/h2-12H,1H3,(H,26,28)
InChIKey
NCDCVFJWCCFMHL-UHFFFAOYSA-N
Compound name
2-bromo-N-[2-(4-fluorophenyl)-4-oxoquinazolin-3-yl]-5-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

467.02808 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.03536 201.6
[M+Na]+ 490.01730 213.0
[M-H]- 466.02080 210.9
[M+NH4]+ 485.06190 211.4
[M+K]+ 505.99124 199.8
[M+H-H2O]+ 450.02534 195.9
[M+HCOO]- 512.02628 218.4
[M+CH3COO]- 526.04193 212.1
[M+Na-2H]- 488.00275 205.8
[M]+ 467.02753 221.2
[M]- 467.02863 221.2
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