CID 9856490

163622-50-2

Structural Information

Molecular Formula
C6H5IN4
SMILES
C1=C(C2=C(N=CN=C2N1)N)I
InChI
InChI=1S/C6H5IN4/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H3,8,9,10,11)
InChIKey
KLKWCKQHBCUTCL-UHFFFAOYSA-N
Compound name
5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
Patents

259.9559 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.96318 132.1
[M+Na]+ 282.94512 136.5
[M-H]- 258.94862 125.3
[M+NH4]+ 277.98972 146.5
[M+K]+ 298.91906 138.3
[M+H-H2O]+ 242.95316 121.5
[M+HCOO]- 304.95410 149.6
[M+CH3COO]- 318.96975 141.6
[M+Na-2H]- 280.93057 129.0
[M]+ 259.95535 128.5
[M]- 259.95645 128.5
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