CID 63141

35711-14-9

Structural Information

Molecular Formula
C17H14I2N2O
SMILES
CC1=CC(=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3I)I)C)C
InChI
InChI=1S/C17H14I2N2O/c1-9-4-5-15(10(2)6-9)21-11(3)20-16-13(17(21)22)7-12(18)8-14(16)19/h4-8H,1-3H3
InChIKey
RWFLGZZBAILPBN-UHFFFAOYSA-N
Compound name
3-(2,4-dimethylphenyl)-6,8-diiodo-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.91956 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.92684 170.0
[M+Na]+ 538.90878 166.9
[M-H]- 514.91228 162.9
[M+NH4]+ 533.95338 174.3
[M+K]+ 554.88272 173.4
[M+H-H2O]+ 498.91682 155.5
[M+HCOO]- 560.91776 178.9
[M+CH3COO]- 574.93341 173.2
[M+Na-2H]- 536.89423 157.4
[M]+ 515.91901 167.6
[M]- 515.92011 167.6
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.