CID 4292526

302913-32-2

Structural Information

Molecular Formula
C16H13BrN2O
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C16H13BrN2O/c1-11-2-4-12(5-3-11)9-19-10-18-15-7-6-13(17)8-14(15)16(19)20/h2-8,10H,9H2,1H3
InChIKey
SAXBDQJVCHJGFE-UHFFFAOYSA-N
Compound name
6-bromo-3-[(4-methylphenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.02112 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02840 166.0
[M+Na]+ 351.01034 179.3
[M-H]- 327.01384 173.9
[M+NH4]+ 346.05494 182.5
[M+K]+ 366.98428 166.4
[M+H-H2O]+ 311.01838 163.8
[M+HCOO]- 373.01932 184.7
[M+CH3COO]- 387.03497 179.8
[M+Na-2H]- 348.99579 173.9
[M]+ 328.02057 186.2
[M]- 328.02167 186.2
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

patents stripe