CID 5271372

Chembl43289

Structural Information

Molecular Formula
C23H22F3N5S
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2SCC4=CC=CC=C4
InChI
InChI=1S/C23H22F3N5S/c1-15-9-11-16(12-10-15)13-31-20-18(19(30(2)3)28-21(29-20)23(24,25)26)27-22(31)32-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKey
FXTZLTCBFFVSEK-UHFFFAOYSA-N
Compound name
8-benzylsulfanyl-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

457.15482 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16210 209.3
[M+Na]+ 480.14404 220.6
[M-H]- 456.14754 213.4
[M+NH4]+ 475.18864 216.8
[M+K]+ 496.11798 211.8
[M+H-H2O]+ 440.15208 195.8
[M+HCOO]- 502.15302 220.4
[M+CH3COO]- 516.16867 217.3
[M+Na-2H]- 478.12949 209.1
[M]+ 457.15427 213.2
[M]- 457.15537 213.2
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.