CID 4197557

302913-37-7

Structural Information

Molecular Formula
C16H12I2N2O
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C(C2=O)C=C(C=C3I)I
InChI
InChI=1S/C16H12I2N2O/c1-10-2-4-11(5-3-10)8-20-9-19-15-13(16(20)21)6-12(17)7-14(15)18/h2-7,9H,8H2,1H3
InChIKey
HUZDLJNGENVFTO-UHFFFAOYSA-N
Compound name
6,8-diiodo-3-[(4-methylphenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.9039 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.91118 168.8
[M+Na]+ 524.89312 164.6
[M-H]- 500.89662 161.1
[M+NH4]+ 519.93772 173.1
[M+K]+ 540.86706 171.1
[M+H-H2O]+ 484.90116 154.0
[M+HCOO]- 546.90210 178.0
[M+CH3COO]- 560.91775 171.6
[M+Na-2H]- 522.87857 157.6
[M]+ 501.90335 165.4
[M]- 501.90445 165.4
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.