CID 5081248

302913-40-2

Structural Information

Molecular Formula
C15H10BrFN2O
SMILES
C1=CC=C(C(=C1)CN2C=NC3=C(C2=O)C=C(C=C3)Br)F
InChI
InChI=1S/C15H10BrFN2O/c16-11-5-6-14-12(7-11)15(20)19(9-18-14)8-10-3-1-2-4-13(10)17/h1-7,9H,8H2
InChIKey
CDOPWGFHAQVDSN-UHFFFAOYSA-N
Compound name
6-bromo-3-[(2-fluorophenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.99606 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.00334 165.7
[M+Na]+ 354.98528 179.5
[M-H]- 330.98878 172.5
[M+NH4]+ 350.02988 182.1
[M+K]+ 370.95922 166.3
[M+H-H2O]+ 314.99332 162.8
[M+HCOO]- 376.99426 183.8
[M+CH3COO]- 391.00991 179.3
[M+Na-2H]- 352.97073 173.5
[M]+ 331.99551 184.7
[M]- 331.99661 184.7
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.