CID 63462

Brn 0843092

Structural Information

Molecular Formula
C17H14ClIN2O3
SMILES
CC1=NC2=C(C=C(C=C2)I)C(=O)N1C3=CC(=C(C=C3OC)Cl)OC
InChI
InChI=1S/C17H14ClIN2O3/c1-9-20-13-5-4-10(19)6-11(13)17(22)21(9)14-8-15(23-2)12(18)7-16(14)24-3/h4-8H,1-3H3
InChIKey
KALLABFTZNWWQA-UHFFFAOYSA-N
Compound name
3-(4-chloro-2,5-dimethoxyphenyl)-6-iodo-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.97375 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.98103 178.8
[M+Na]+ 478.96297 184.6
[M-H]- 454.96647 177.5
[M+NH4]+ 474.00757 187.4
[M+K]+ 494.93691 184.8
[M+H-H2O]+ 438.97101 166.3
[M+HCOO]- 500.97195 190.1
[M+CH3COO]- 514.98760 220.8
[M+Na-2H]- 476.94842 171.5
[M]+ 455.97320 183.9
[M]- 455.97430 183.9
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.