CID 5271728

Chembl299993

Structural Information

Molecular Formula
C16H16F3N5O2S
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F
InChI
InChI=1S/C16H16F3N5O2S/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-4-6-11(7-5-10)27(3,25)26/h4-7,9H,8H2,1-3H3
InChIKey
FNMASYRZGUFGQT-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.0977 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10498 190.9
[M+Na]+ 422.08692 203.2
[M-H]- 398.09042 192.6
[M+NH4]+ 417.13152 200.9
[M+K]+ 438.06086 197.4
[M+H-H2O]+ 382.09496 179.7
[M+HCOO]- 444.09590 202.1
[M+CH3COO]- 458.11155 223.3
[M+Na-2H]- 420.07237 193.9
[M]+ 399.09715 195.2
[M]- 399.09825 195.2
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.