CID 4092497

302913-27-5

Structural Information

Molecular Formula
C15H9Br3N2O
SMILES
C1=CC(=CC=C1CN2C=NC3=C(C2=O)C=C(C=C3Br)Br)Br
InChI
InChI=1S/C15H9Br3N2O/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
KDNVRKDCVHYWKL-UHFFFAOYSA-N
Compound name
6,8-dibromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.8265 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.83378 151.2
[M+Na]+ 492.81572 159.3
[M-H]- 468.81922 157.7
[M+NH4]+ 487.86032 162.9
[M+K]+ 508.78966 145.2
[M+H-H2O]+ 452.82376 166.3
[M+HCOO]- 514.82470 160.2
[M+CH3COO]- 528.84035 161.8
[M+Na-2H]- 490.80117 157.2
[M]+ 469.82595 193.3
[M]- 469.82705 193.3
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.