CID 63461

4(3h)-quinazolinone, 6-iodo-2-methyl-3-(2-pyrimidinyl)-

Structural Information

Molecular Formula
C13H9IN4O
SMILES
CC1=NC2=C(C=C(C=C2)I)C(=O)N1C3=NC=CC=N3
InChI
InChI=1S/C13H9IN4O/c1-8-17-11-4-3-9(14)7-10(11)12(19)18(8)13-15-5-2-6-16-13/h2-7H,1H3
InChIKey
GSJVQKZETWTZRR-UHFFFAOYSA-N
Compound name
6-iodo-2-methyl-3-pyrimidin-2-ylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.98212 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.989396 156.3
[M+Na]+ 386.971338 161.2
[M-H]- 362.974844 152.0
[M+NH4]+ 382.015943 164.3
[M+K]+ 402.945278 161.2
[M+H-H2O]+ 346.979380 142.5
[M+HCOO]- 408.980321 170.5
[M+CH3COO]- 422.995971 164.1
[M+Na-2H]- 384.956786 153.8
[M]+ 363.98157142 155.2
[M]- 363.98266858 155.2
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.