CID 4217191

302913-51-5

Structural Information

Molecular Formula
C16H9I2N3O
SMILES
C1=CC(=CC=C1CN2C=NC3=C(C2=O)C=C(C=C3I)I)C#N
InChI
InChI=1S/C16H9I2N3O/c17-12-5-13-15(14(18)6-12)20-9-21(16(13)22)8-11-3-1-10(7-19)2-4-11/h1-6,9H,8H2
InChIKey
LOKXGMKLJXQCET-UHFFFAOYSA-N
Compound name
4-[(6,8-diiodo-4-oxoquinazolin-3-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.8835 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.89078 173.3
[M+Na]+ 535.87272 171.6
[M-H]- 511.87622 165.2
[M+NH4]+ 530.91732 176.3
[M+K]+ 551.84666 175.2
[M+H-H2O]+ 495.88076 154.1
[M+HCOO]- 557.88170 180.0
[M+CH3COO]- 571.89735 174.9
[M+Na-2H]- 533.85817 162.5
[M]+ 512.88295 165.7
[M]- 512.88405 165.7
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.