CID 6481985

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

Structural Information

Molecular Formula
C20H14F5N5
SMILES
CN(C1=CC(=CC=C1)F)C2=NC(=NC3=C2N=CN3CC4=CC(=CC=C4)F)C(F)(F)F
InChI
InChI=1S/C20H14F5N5/c1-29(15-7-3-6-14(22)9-15)17-16-18(28-19(27-17)20(23,24)25)30(11-26-16)10-12-4-2-5-13(21)8-12/h2-9,11H,10H2,1H3
InChIKey
PXFDUNXYJUOUOT-UHFFFAOYSA-N
Compound name
N-(3-fluorophenyl)-9-[(3-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.11694 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12422 197.2
[M+Na]+ 442.10616 209.2
[M-H]- 418.10966 199.0
[M+NH4]+ 437.15076 205.1
[M+K]+ 458.08010 200.5
[M+H-H2O]+ 402.11420 181.1
[M+HCOO]- 464.11514 211.4
[M+CH3COO]- 478.13079 205.6
[M+Na-2H]- 440.09161 199.3
[M]+ 419.11639 195.4
[M]- 419.11749 195.4
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.