CID 5271363

Chembl539411

Structural Information

Molecular Formula
C17H19F3N6
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2NC
InChI
InChI=1S/C17H19F3N6/c1-10-5-7-11(8-6-10)9-26-14-12(22-16(26)21-2)13(25(3)4)23-15(24-14)17(18,19)20/h5-8H,9H2,1-4H3,(H,21,22)
InChIKey
IAMNRTCUFHVZLG-UHFFFAOYSA-N
Compound name
6-N,6-N,8-N-trimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purine-6,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.16232 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16960 186.8
[M+Na]+ 387.15154 198.0
[M-H]- 363.15504 188.3
[M+NH4]+ 382.19614 197.6
[M+K]+ 403.12548 191.9
[M+H-H2O]+ 347.15958 173.9
[M+HCOO]- 409.16052 204.3
[M+CH3COO]- 423.17617 225.8
[M+Na-2H]- 385.13699 190.3
[M]+ 364.16177 188.1
[M]- 364.16287 188.1
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.