CID 4618421

302913-47-9

Structural Information

Molecular Formula
C15H10ClIN2O
SMILES
C1=CC=C(C(=C1)CN2C=NC3=C(C2=O)C=C(C=C3)I)Cl
InChI
InChI=1S/C15H10ClIN2O/c16-13-4-2-1-3-10(13)8-19-9-18-14-6-5-11(17)7-12(14)15(19)20/h1-7,9H,8H2
InChIKey
MKELOZAJADYFTC-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)methyl]-6-iodoquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.95264 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.959916 162.0
[M+Na]+ 418.941858 166.6
[M-H]- 394.945364 159.7
[M+NH4]+ 413.986463 172.2
[M+K]+ 434.915798 165.6
[M+H-H2O]+ 378.949900 149.6
[M+HCOO]- 440.950841 173.8
[M+CH3COO]- 454.966491 170.1
[M+Na-2H]- 416.927306 157.8
[M]+ 395.95209142 162.7
[M]- 395.95318858 162.7
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.