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]+ 396.95992 162.0
[M+Na]+ 418.94186 166.6
[M-H]- 394.94536 159.7
[M+NH4]+ 413.98646 172.2
[M+K]+ 434.91580 165.6
[M+H-H2O]+ 378.94990 149.6
[M+HCOO]- 440.95084 173.8
[M+CH3COO]- 454.96649 170.1
[M+Na-2H]- 416.92731 157.8
[M]+ 395.95209 162.7
[M]- 395.95319 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.