CID 135435167

Chembl54807

Structural Information

Molecular Formula
C13H9IN4O
SMILES
C1=CC=C2C(=C1)C=CC(=N2)C3=C(C(=O)NC(=N3)N)I
InChI
InChI=1S/C13H9IN4O/c14-10-11(17-13(15)18-12(10)19)9-6-5-7-3-1-2-4-8(7)16-9/h1-6H,(H3,15,17,18,19)
InChIKey
DXMMLHPCVFPQEE-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-quinolin-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.98212 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.98940 161.9
[M+Na]+ 386.97134 165.5
[M-H]- 362.97484 157.4
[M+NH4]+ 382.01594 170.1
[M+K]+ 402.94528 164.7
[M+H-H2O]+ 346.97938 149.0
[M+HCOO]- 408.98032 176.3
[M+CH3COO]- 422.99597 168.9
[M+Na-2H]- 384.95679 158.0
[M]+ 363.98157 157.2
[M]- 363.98267 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.