CID 3010171

112089-15-3

Structural Information

Molecular Formula
C14H13Cl2N5
SMILES
CN(C)C1=NC=NC2=C1N=CN2CC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C14H13Cl2N5/c1-20(2)13-12-14(18-7-17-13)21(8-19-12)6-9-3-10(15)5-11(16)4-9/h3-5,7-8H,6H2,1-2H3
InChIKey
NWSABOIQKUEKOD-UHFFFAOYSA-N
Compound name
9-[(3,5-dichlorophenyl)methyl]-N,N-dimethylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.0548 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06208 170.8
[M+Na]+ 344.04402 183.4
[M-H]- 320.04752 174.4
[M+NH4]+ 339.08862 184.5
[M+K]+ 360.01796 176.6
[M+H-H2O]+ 304.05206 160.4
[M+HCOO]- 366.05300 182.9
[M+CH3COO]- 380.06865 182.1
[M+Na-2H]- 342.02947 175.2
[M]+ 321.05425 177.7
[M]- 321.05535 177.7
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.