CID 4531532

302913-50-4

Structural Information

Molecular Formula
C16H10BrN3O
SMILES
C1=CC(=CC=C1CN2C=NC3=C(C2=O)C=C(C=C3)Br)C#N
InChI
InChI=1S/C16H10BrN3O/c17-13-5-6-15-14(7-13)16(21)20(10-19-15)9-12-3-1-11(8-18)2-4-12/h1-7,10H,9H2
InChIKey
IDTZIEASAICZQL-UHFFFAOYSA-N
Compound name
4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.00073 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00801 167.2
[M+Na]+ 361.98995 182.1
[M-H]- 337.99345 171.7
[M+NH4]+ 357.03455 181.0
[M+K]+ 377.96389 167.1
[M+H-H2O]+ 321.99799 157.9
[M+HCOO]- 383.99893 184.3
[M+CH3COO]- 398.01458 178.6
[M+Na-2H]- 359.97540 173.9
[M]+ 339.00018 179.9
[M]- 339.00128 179.9
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.