CID 3010189

115204-63-2

Structural Information

Molecular Formula
C14H13ClIN5
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=CC=C3)I)Cl
InChI
InChI=1S/C14H13ClIN5/c1-20(2)12-11-13(19-14(15)18-12)21(8-17-11)7-9-4-3-5-10(16)6-9/h3-6,8H,7H2,1-2H3
InChIKey
NWPDNIKYEKZPBE-UHFFFAOYSA-N
Compound name
2-chloro-9-[(3-iodophenyl)methyl]-N,N-dimethylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.99042 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.99770 166.2
[M+Na]+ 435.97964 171.3
[M-H]- 411.98314 163.5
[M+NH4]+ 431.02424 175.6
[M+K]+ 451.95358 171.2
[M+H-H2O]+ 395.98768 152.7
[M+HCOO]- 457.98862 179.0
[M+CH3COO]- 472.00427 174.2
[M+Na-2H]- 433.96509 160.8
[M]+ 412.98987 169.5
[M]- 412.99097 169.5
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

No patent data available for this compound.