CID 5271741

Chembl49066

Structural Information

Molecular Formula
C15H15F3N6
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)N)C(F)(F)F
InChI
InChI=1S/C15H15F3N6/c1-23(2)12-11-13(22-14(21-12)15(16,17)18)24(8-20-11)7-9-3-5-10(19)6-4-9/h3-6,8H,7,19H2,1-2H3
InChIKey
KYOIJVWABZUHRV-UHFFFAOYSA-N
Compound name
9-[(4-aminophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.13104 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13832 176.8
[M+Na]+ 359.12026 188.0
[M-H]- 335.12376 177.8
[M+NH4]+ 354.16486 188.2
[M+K]+ 375.09420 182.1
[M+H-H2O]+ 319.12830 164.2
[M+HCOO]- 381.12924 194.5
[M+CH3COO]- 395.14489 218.2
[M+Na-2H]- 357.10571 181.2
[M]+ 336.13049 176.1
[M]- 336.13159 176.1
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.