CID 5271759

Chembl298926

Structural Information

Molecular Formula
C16H16F3N5O
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=CC=C3OC)C(F)(F)F
InChI
InChI=1S/C16H16F3N5O/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-6-4-5-7-11(10)25-3/h4-7,9H,8H2,1-3H3
InChIKey
RLOZYYXXLGYKEH-UHFFFAOYSA-N
Compound name
9-[(2-methoxyphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.1307 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13798 180.9
[M+Na]+ 374.11992 192.4
[M-H]- 350.12342 182.2
[M+NH4]+ 369.16452 192.2
[M+K]+ 390.09386 187.1
[M+H-H2O]+ 334.12796 168.1
[M+HCOO]- 396.12890 197.9
[M+CH3COO]- 410.14455 218.7
[M+Na-2H]- 372.10537 185.1
[M]+ 351.13015 183.4
[M]- 351.13125 183.4
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.