CID 5271763

Chembl302487

Structural Information

Molecular Formula
C15H12Cl2F3N5
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=C(C=C(C=C3)Cl)Cl)C(F)(F)F
InChI
InChI=1S/C15H12Cl2F3N5/c1-24(2)12-11-13(23-14(22-12)15(18,19)20)25(7-21-11)6-8-3-4-9(16)5-10(8)17/h3-5,7H,6H2,1-2H3
InChIKey
PLWGNLZODUBEPA-UHFFFAOYSA-N
Compound name
9-[(2,4-dichlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.04218 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04946 183.6
[M+Na]+ 412.03140 197.2
[M-H]- 388.03490 184.0
[M+NH4]+ 407.07600 194.9
[M+K]+ 428.00534 189.3
[M+H-H2O]+ 372.03944 171.1
[M+HCOO]- 434.04038 190.8
[M+CH3COO]- 448.05603 193.3
[M+Na-2H]- 410.01685 186.0
[M]+ 389.04163 187.9
[M]- 389.04273 187.9
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.