CID 135435059

Chembl3228665

Structural Information

Molecular Formula
C12H9Cl2N5
SMILES
C1=CC(=C(C=C1Cl)Cl)CN2C=NC(=N)C3=C2N=CN3
InChI
InChI=1S/C12H9Cl2N5/c13-8-2-1-7(9(14)3-8)4-19-6-18-11(15)10-12(19)17-5-16-10/h1-3,5-6,15H,4H2,(H,16,17)
InChIKey
SLCBCVGYPNBBAA-UHFFFAOYSA-N
Compound name
3-[(2,4-dichlorophenyl)methyl]-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
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

patents stripe