CID 5271745

Chembl301101

Structural Information

Molecular Formula
C15H13BrF3N5
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=CC=C3)Br)C(F)(F)F
InChI
InChI=1S/C15H13BrF3N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-4-3-5-10(16)6-9/h3-6,8H,7H2,1-2H3
InChIKey
KARPTUAALKDTEF-UHFFFAOYSA-N
Compound name
9-[(3-bromophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.03064 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.03792 184.3
[M+Na]+ 422.01986 198.7
[M-H]- 398.02336 188.3
[M+NH4]+ 417.06446 197.8
[M+K]+ 437.99380 185.4
[M+H-H2O]+ 382.02790 178.8
[M+HCOO]- 444.02884 199.5
[M+CH3COO]- 458.04449 221.3
[M+Na-2H]- 420.00531 189.5
[M]+ 399.03009 203.5
[M]- 399.03119 203.5
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.