CID 62665047

213528-01-9

Structural Information

Molecular Formula
C12H9Cl2N5
SMILES
C1=CC(=C(C=C1Cl)Cl)CN2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C12H9Cl2N5/c13-8-2-1-7(9(14)3-8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)
InChIKey
FRXAPZNMESXULU-UHFFFAOYSA-N
Compound name
9-[(2,4-dichlorophenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0235 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.03078 162.4
[M+Na]+ 316.01272 175.8
[M-H]- 292.01622 164.4
[M+NH4]+ 311.05732 176.4
[M+K]+ 331.98666 167.9
[M+H-H2O]+ 276.02076 152.8
[M+HCOO]- 338.02170 174.1
[M+CH3COO]- 352.03735 173.8
[M+Na-2H]- 313.99817 167.6
[M]+ 293.02295 166.5
[M]- 293.02405 166.5
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.