CID 135435060

3-[(3,4-dichlorophenyl)methyl]purin-6-amine

Structural Information

Molecular Formula
C12H9Cl2N5
SMILES
C1=CC(=C(C=C1CN2C=NC(=N)C3=C2N=CN3)Cl)Cl
InChI
InChI=1S/C12H9Cl2N5/c13-8-2-1-7(3-9(8)14)4-19-6-18-11(15)10-12(19)17-5-16-10/h1-3,5-6,15H,4H2,(H,16,17)
InChIKey
XCBFAZMWHJBDLB-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl]-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.0235 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.03078 162.0
[M+Na]+ 316.01272 175.3
[M-H]- 292.01622 163.2
[M+NH4]+ 311.05732 175.5
[M+K]+ 331.98666 166.3
[M+H-H2O]+ 276.02076 152.8
[M+HCOO]- 338.02170 173.1
[M+CH3COO]- 352.03735 173.1
[M+Na-2H]- 313.99817 167.8
[M]+ 293.02295 164.6
[M]- 293.02405 164.6
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.