CID 5463067

6-iodo-7h-purine

Structural Information

Molecular Formula
C5H3IN4
SMILES
C1=NC2=C(N1)C(=NC=N2)I
InChI
InChI=1S/C5H3IN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey
NIBFSSALYRLHPY-UHFFFAOYSA-N
Compound name
6-iodo-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

301
Patents

245.94025 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.94753 123.0
[M+Na]+ 268.92947 128.0
[M-H]- 244.93297 115.1
[M+NH4]+ 263.97407 137.0
[M+K]+ 284.90341 130.3
[M+H-H2O]+ 228.93751 112.1
[M+HCOO]- 290.93845 139.3
[M+CH3COO]- 304.95410 132.9
[M+Na-2H]- 266.91492 122.0
[M]+ 245.93970 120.9
[M]- 245.94080 120.9
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

patents stripe