CID 135480674

Chembl53389

Structural Information

Molecular Formula
C8H6IN5O
SMILES
C1=CN=C(C=N1)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C8H6IN5O/c9-5-6(4-3-11-1-2-12-4)13-8(10)14-7(5)15/h1-3H,(H3,10,13,14,15)
InChIKey
SBCQOAWQLURFQL-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-pyrazin-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.9617 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.96898 150.4
[M+Na]+ 337.95092 154.0
[M-H]- 313.95442 144.0
[M+NH4]+ 332.99552 158.2
[M+K]+ 353.92486 154.6
[M+H-H2O]+ 297.95896 137.6
[M+HCOO]- 359.95990 165.4
[M+CH3COO]- 373.97555 157.8
[M+Na-2H]- 335.93637 146.4
[M]+ 314.96115 145.3
[M]- 314.96225 145.3
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.