CID 5271758

9-[(2-fluorophenyl)methyl]-n,n-dimethyl-2-(trifluoromethyl)purin-6-amine

Structural Information

Molecular Formula
C15H13F4N5
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=CC=C3F)C(F)(F)F
InChI
InChI=1S/C15H13F4N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-5-3-4-6-10(9)16/h3-6,8H,7H2,1-2H3
InChIKey
OKNLTYMTUVSVFR-UHFFFAOYSA-N
Compound name
9-[(2-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

339.11072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11800 176.0
[M+Na]+ 362.09994 188.2
[M-H]- 338.10344 176.0
[M+NH4]+ 357.14454 187.8
[M+K]+ 378.07388 182.0
[M+H-H2O]+ 322.10798 162.5
[M+HCOO]- 384.10892 192.1
[M+CH3COO]- 398.12457 216.5
[M+Na-2H]- 360.08539 179.9
[M]+ 339.11017 175.7
[M]- 339.11127 175.7
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

patents stripe