CID 6481974

9-benzyl-n-methyl-n-phenyl-2-(trifluoromethyl)purin-6-amine

Structural Information

Molecular Formula
C20H16F3N5
SMILES
CN(C1=CC=CC=C1)C2=NC(=NC3=C2N=CN3CC4=CC=CC=C4)C(F)(F)F
InChI
InChI=1S/C20H16F3N5/c1-27(15-10-6-3-7-11-15)17-16-18(26-19(25-17)20(21,22)23)28(13-24-16)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKey
GUHBHFJKWNPMRC-UHFFFAOYSA-N
Compound name
9-benzyl-N-methyl-N-phenyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.13577 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14305 189.4
[M+Na]+ 406.12499 199.5
[M-H]- 382.12849 193.0
[M+NH4]+ 401.16959 198.3
[M+K]+ 422.09893 191.8
[M+H-H2O]+ 366.13303 174.7
[M+HCOO]- 428.13397 205.9
[M+CH3COO]- 442.14962 198.4
[M+Na-2H]- 404.11044 194.3
[M]+ 383.13522 188.8
[M]- 383.13632 188.8
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.