CID 5271361

Chembl38787

Structural Information

Molecular Formula
C16H15BrF3N5
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2Br
InChI
InChI=1S/C16H15BrF3N5/c1-9-4-6-10(7-5-9)8-25-13-11(21-15(25)17)12(24(2)3)22-14(23-13)16(18,19)20/h4-7H,8H2,1-3H3
InChIKey
XOBHEUHPRJVTJY-UHFFFAOYSA-N
Compound name
8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.0463 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05358 189.4
[M+Na]+ 436.03552 204.2
[M-H]- 412.03902 193.6
[M+NH4]+ 431.08012 202.7
[M+K]+ 452.00946 190.7
[M+H-H2O]+ 396.04356 184.0
[M+HCOO]- 458.04450 204.3
[M+CH3COO]- 472.06015 225.1
[M+Na-2H]- 434.02097 193.4
[M]+ 413.04575 209.2
[M]- 413.04685 209.2
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.