CID 3010169

112089-12-0

Structural Information

Molecular Formula
C14H14IN5
SMILES
CN(C)C1=NC=NC2=C1N=CN2CC3=CC(=CC=C3)I
InChI
InChI=1S/C14H14IN5/c1-19(2)13-12-14(17-8-16-13)20(9-18-12)7-10-4-3-5-11(15)6-10/h3-6,8-9H,7H2,1-2H3
InChIKey
HPDVTHASRPPIJC-UHFFFAOYSA-N
Compound name
9-[(3-iodophenyl)methyl]-N,N-dimethylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

379.0294 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03668 161.6
[M+Na]+ 402.01862 165.3
[M-H]- 378.02212 159.0
[M+NH4]+ 397.06322 171.3
[M+K]+ 417.99256 166.5
[M+H-H2O]+ 362.02666 147.9
[M+HCOO]- 424.02760 178.9
[M+CH3COO]- 438.04325 169.7
[M+Na-2H]- 400.00407 157.3
[M]+ 379.02885 162.7
[M]- 379.02995 162.7
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.