CID 6481977

N-(3-fluorophenyl)-2-(trifluoromethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

Structural Information

Molecular Formula
C20H12F7N5
SMILES
C1=CC(=CC(=C1)F)NC2=C3C(=NC(=N2)C(F)(F)F)N(C=N3)CC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C20H12F7N5/c21-13-2-1-3-14(8-13)29-16-15-17(31-18(30-16)20(25,26)27)32(10-28-15)9-11-4-6-12(7-5-11)19(22,23)24/h1-8,10H,9H2,(H,29,30,31)
InChIKey
XVXKEERYUJBXJB-UHFFFAOYSA-N
Compound name
N-(3-fluorophenyl)-2-(trifluoromethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.09808 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.10536 204.2
[M+Na]+ 478.08730 216.6
[M-H]- 454.09080 202.4
[M+NH4]+ 473.13190 210.1
[M+K]+ 494.06124 206.3
[M+H-H2O]+ 438.09534 187.1
[M+HCOO]- 500.09628 214.1
[M+CH3COO]- 514.11193 210.9
[M+Na-2H]- 476.07275 206.7
[M]+ 455.09753 198.3
[M]- 455.09863 198.3
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.