CID 5271370

Chembl38812

Structural Information

Molecular Formula
C17H18F3N5OS
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2S(=O)C
InChI
InChI=1S/C17H18F3N5OS/c1-10-5-7-11(8-6-10)9-25-14-12(21-16(25)27(4)26)13(24(2)3)22-15(23-14)17(18,19)20/h5-8H,9H2,1-4H3
InChIKey
UQAFZDFJGDHPIJ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.1184 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12568 190.4
[M+Na]+ 420.10762 202.6
[M-H]- 396.11112 192.1
[M+NH4]+ 415.15222 200.8
[M+K]+ 436.08156 196.4
[M+H-H2O]+ 380.11566 178.9
[M+HCOO]- 442.11660 201.5
[M+CH3COO]- 456.13225 226.4
[M+Na-2H]- 418.09307 190.0
[M]+ 397.11785 194.9
[M]- 397.11895 194.9
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.