CID 5271729

Chembl49821

Structural Information

Molecular Formula
C15H13F4N5
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)F)C(F)(F)F
InChI
InChI=1S/C15H13F4N5/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
BCIOEAMXWLALQT-UHFFFAOYSA-N
Compound name
9-[(4-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.11072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11800 176.0
[M+Na]+ 362.09994 188.2
[M-H]- 338.10344 176.0
[M+NH4]+ 357.14454 187.8
[M+K]+ 378.07388 182.0
[M+H-H2O]+ 322.10798 162.5
[M+HCOO]- 384.10892 192.1
[M+CH3COO]- 398.12457 216.5
[M+Na-2H]- 360.08539 179.9
[M]+ 339.11017 175.7
[M]- 339.11127 175.7
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.