CID 3010168

112089-11-9

Structural Information

Molecular Formula
C15H14F3N5
SMILES
CN(C)C1=NC=NC2=C1N=CN2CC3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C15H14F3N5/c1-22(2)13-12-14(20-8-19-13)23(9-21-12)7-10-4-3-5-11(6-10)15(16,17)18/h3-6,8-9H,7H2,1-2H3
InChIKey
YJEZTPSRMVGAHO-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

321.12012 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12740 172.5
[M+Na]+ 344.10934 183.8
[M-H]- 320.11284 173.5
[M+NH4]+ 339.15394 184.9
[M+K]+ 360.08328 178.1
[M+H-H2O]+ 304.11738 159.7
[M+HCOO]- 366.11832 189.8
[M+CH3COO]- 380.13397 183.0
[M+Na-2H]- 342.09479 177.9
[M]+ 321.11957 173.0
[M]- 321.12067 173.0
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.