CID 5271368

Chembl38813

Structural Information

Molecular Formula
C16H16F3N5S
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)NC2=S
InChI
InChI=1S/C16H16F3N5S/c1-9-4-6-10(7-5-9)8-24-13-11(20-15(24)25)12(23(2)3)21-14(22-13)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,25)
InChIKey
JPGTWUFHTRCNPE-UHFFFAOYSA-N
Compound name
6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purine-8-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.10785 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11513 183.1
[M+Na]+ 390.09707 196.0
[M-H]- 366.10057 183.5
[M+NH4]+ 385.14167 194.3
[M+K]+ 406.07101 188.1
[M+H-H2O]+ 350.10511 172.1
[M+HCOO]- 412.10605 194.0
[M+CH3COO]- 426.12170 192.8
[M+Na-2H]- 388.08252 183.5
[M]+ 367.10730 184.8
[M]- 367.10840 184.8
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.