CID 5271369

Chembl40830

Structural Information

Molecular Formula
C17H18F3N5S
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2SC
InChI
InChI=1S/C17H18F3N5S/c1-10-5-7-11(8-6-10)9-25-14-12(21-16(25)26-4)13(24(2)3)22-15(23-14)17(18,19)20/h5-8H,9H2,1-4H3
InChIKey
NGSUJMXMQRQHEC-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfanyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.1235 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13078 188.0
[M+Na]+ 404.11272 200.6
[M-H]- 380.11622 189.5
[M+NH4]+ 399.15732 199.3
[M+K]+ 420.08666 193.8
[M+H-H2O]+ 364.12076 176.3
[M+HCOO]- 426.12170 199.8
[M+CH3COO]- 440.13735 224.2
[M+Na-2H]- 402.09817 188.2
[M]+ 381.12295 192.4
[M]- 381.12405 192.4
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.