CID 5271371

Chembl297384

Structural Information

Molecular Formula
C17H18F3N5O2S
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2S(=O)(=O)C
InChI
InChI=1S/C17H18F3N5O2S/c1-10-5-7-11(8-6-10)9-25-14-12(21-16(25)28(4,26)27)13(24(2)3)22-15(23-14)17(18,19)20/h5-8H,9H2,1-4H3
InChIKey
YJBZTFDWGZVDMA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfonyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.11334 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12062 195.9
[M+Na]+ 436.10256 208.5
[M-H]- 412.10606 197.8
[M+NH4]+ 431.14716 205.5
[M+K]+ 452.07650 202.5
[M+H-H2O]+ 396.11060 184.8
[M+HCOO]- 458.11154 206.6
[M+CH3COO]- 472.12719 227.4
[M+Na-2H]- 434.08801 197.7
[M]+ 413.11279 200.8
[M]- 413.11389 200.8
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.