CID 470293

9-benzyl-2-iodo-purine

Structural Information

Molecular Formula
C12H9IN4
SMILES
C1=CC=C(C=C1)CN2C=NC3=CN=C(N=C32)I
InChI
InChI=1S/C12H9IN4/c13-12-14-6-10-11(16-12)17(8-15-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKey
NNFRBJUNMWKJLY-UHFFFAOYSA-N
Compound name
9-benzyl-2-iodopurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.98718 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99446 147.1
[M+Na]+ 358.97640 151.6
[M-H]- 334.97990 142.9
[M+NH4]+ 354.02100 157.9
[M+K]+ 374.95034 152.1
[M+H-H2O]+ 318.98444 133.9
[M+HCOO]- 380.98538 163.7
[M+CH3COO]- 395.00103 155.8
[M+Na-2H]- 356.96185 144.7
[M]+ 335.98663 146.7
[M]- 335.98773 146.7
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.