CID 5044460

302913-28-6

Structural Information

Molecular Formula
C15H9BrI2N2O
SMILES
C1=CC(=CC=C1CN2C=NC3=C(C2=O)C=C(C=C3I)I)Br
InChI
InChI=1S/C15H9BrI2N2O/c16-10-3-1-9(2-4-10)7-20-8-19-14-12(15(20)21)5-11(17)6-13(14)18/h1-6,8H,7H2
InChIKey
JWJCJTWAJZSOGC-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)methyl]-6,8-diiodoquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.79877 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.80605 172.8
[M+Na]+ 588.78799 171.4
[M-H]- 564.79149 167.8
[M+NH4]+ 583.83259 178.5
[M+K]+ 604.76193 171.6
[M+H-H2O]+ 548.79603 164.1
[M+HCOO]- 610.79697 180.8
[M+CH3COO]- 624.81262 177.1
[M+Na-2H]- 586.77344 163.5
[M]+ 565.79822 183.9
[M]- 565.79932 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.