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

273
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 135.5
[M+Na]+ 282.94512 140.8
[M+NH4]+ 277.98972 139.1
[M+K]+ 298.91906 140.3
[M-H]- 258.94862 130.2
[M+Na-2H]- 280.93057 129.4
[M]+ 259.95535 133.5
[M]- 259.95645 133.5
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

patents stripe