CID 6481986

N-ethyl-n-(3-fluorophenyl)-9-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine

Structural Information

Molecular Formula
C21H16F5N5
SMILES
CCN(C1=CC(=CC=C1)F)C2=NC(=NC3=C2N=CN3CC4=CC(=CC=C4)F)C(F)(F)F
InChI
InChI=1S/C21H16F5N5/c1-2-31(16-8-4-7-15(23)10-16)19-17-18(28-20(29-19)21(24,25)26)30(12-27-17)11-13-5-3-6-14(22)9-13/h3-10,12H,2,11H2,1H3
InChIKey
UQIKCKGVOOIMBW-UHFFFAOYSA-N
Compound name
N-ethyl-N-(3-fluorophenyl)-9-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.1326 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13988 201.7
[M+Na]+ 456.12182 213.2
[M-H]- 432.12532 203.3
[M+NH4]+ 451.16642 209.0
[M+K]+ 472.09576 204.3
[M+H-H2O]+ 416.12986 185.3
[M+HCOO]- 478.13080 215.5
[M+CH3COO]- 492.14645 209.6
[M+Na-2H]- 454.10727 203.2
[M]+ 433.13205 200.2
[M]- 433.13315 200.2
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.