CID 3414972

302913-25-3

Structural Information

Molecular Formula
C15H10BrIN2O
SMILES
C1=CC(=CC=C1CN2C=NC3=C(C2=O)C=C(C=C3)I)Br
InChI
InChI=1S/C15H10BrIN2O/c16-11-3-1-10(2-4-11)8-19-9-18-14-6-5-12(17)7-13(14)15(19)20/h1-7,9H,8H2
InChIKey
YJRCQDKRJJYLBZ-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)methyl]-6-iodoquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.90213 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.90941 167.4
[M+Na]+ 462.89135 173.8
[M-H]- 438.89485 168.1
[M+NH4]+ 457.93595 179.1
[M+K]+ 478.86529 167.0
[M+H-H2O]+ 422.89939 161.6
[M+HCOO]- 484.90033 181.6
[M+CH3COO]- 498.91598 177.0
[M+Na-2H]- 460.87680 164.9
[M]+ 439.90158 183.7
[M]- 439.90268 183.7
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.