CID 5271724

Chembl48312

Structural Information

Molecular Formula
C16H16F3N5S
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)SC)C(F)(F)F
InChI
InChI=1S/C16H16F3N5S/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-4-6-11(25-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKey
OJHVEEBFYMZRRX-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.10785 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11513 182.8
[M+Na]+ 390.09707 195.0
[M-H]- 366.10057 184.1
[M+NH4]+ 385.14167 194.4
[M+K]+ 406.07101 188.5
[M+H-H2O]+ 350.10511 171.0
[M+HCOO]- 412.10605 195.0
[M+CH3COO]- 426.12170 192.8
[M+Na-2H]- 388.08252 184.3
[M]+ 367.10730 186.5
[M]- 367.10840 186.5
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.