CID 63461

Brn 0921708

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]+ 364.98940 156.3
[M+Na]+ 386.97134 161.2
[M-H]- 362.97484 152.0
[M+NH4]+ 382.01594 164.3
[M+K]+ 402.94528 161.2
[M+H-H2O]+ 346.97938 142.5
[M+HCOO]- 408.98032 170.5
[M+CH3COO]- 422.99597 164.1
[M+Na-2H]- 384.95679 153.8
[M]+ 363.98157 155.2
[M]- 363.98267 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.