CID 5271723

Chembl301387

Structural Information

Molecular Formula
C15H13ClF3N5
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C15H13ClF3N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3
InChIKey
GYEJXOIWVTWOBU-UHFFFAOYSA-N
Compound name
9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.08115 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08843 178.5
[M+Na]+ 378.07037 191.2
[M-H]- 354.07387 179.4
[M+NH4]+ 373.11497 190.5
[M+K]+ 394.04431 184.1
[M+H-H2O]+ 338.07841 165.8
[M+HCOO]- 400.07935 190.9
[M+CH3COO]- 414.09500 188.8
[M+Na-2H]- 376.05582 182.5
[M]+ 355.08060 181.4
[M]- 355.08170 181.4
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.