CID 5162909

302913-49-1

Structural Information

Molecular Formula
C15H9ClI2N2O
SMILES
C1=CC=C(C(=C1)CN2C=NC3=C(C2=O)C=C(C=C3I)I)Cl
InChI
InChI=1S/C15H9ClI2N2O/c16-12-4-2-1-3-9(12)7-20-8-19-14-11(15(20)21)5-10(17)6-13(14)18/h1-6,8H,7H2
InChIKey
QYCBEQSKODLGLU-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)methyl]-6,8-diiodoquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.8493 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.85658 168.0
[M+Na]+ 544.83852 164.8
[M-H]- 520.84202 160.2
[M+NH4]+ 539.88312 172.4
[M+K]+ 560.81246 170.3
[M+H-H2O]+ 504.84656 153.7
[M+HCOO]- 566.84750 173.9
[M+CH3COO]- 580.86315 171.0
[M+Na-2H]- 542.82397 157.1
[M]+ 521.84875 166.1
[M]- 521.84985 166.1
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.