CID 5271722

9-benzyl-n,n-dimethyl-2-(trifluoromethyl)purin-6-amine

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)12-11-13(21-14(20-12)15(16,17)18)23(9-19-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
UHHZFFCYTMOYLZ-UHFFFAOYSA-N
Compound name
9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

321.12012 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

patents stripe