CID 4683269

302913-36-6

Structural Information

Molecular Formula
C16H12Br2N2O
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C(C2=O)C=C(C=C3Br)Br
InChI
InChI=1S/C16H12Br2N2O/c1-10-2-4-11(5-3-10)8-20-9-19-15-13(16(20)21)6-12(17)7-14(15)18/h2-7,9H,8H2,1H3
InChIKey
NJMZBJOCKXDMBX-UHFFFAOYSA-N
Compound name
6,8-dibromo-3-[(4-methylphenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.93164 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.93892 161.8
[M+Na]+ 428.92086 173.8
[M-H]- 404.92436 170.0
[M+NH4]+ 423.96546 176.7
[M+K]+ 444.89480 158.1
[M+H-H2O]+ 388.92890 169.0
[M+HCOO]- 450.92984 175.8
[M+CH3COO]- 464.94549 174.9
[M+Na-2H]- 426.90631 168.9
[M]+ 405.93109 197.5
[M]- 405.93219 197.5
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.