CID 6481984

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

Structural Information

Molecular Formula
C19H12F5N5
SMILES
C1=CC=C(C(=C1)CN2C=NC3=C(N=C(N=C32)C(F)(F)F)NC4=CC(=CC=C4)F)F
InChI
InChI=1S/C19H12F5N5/c20-12-5-3-6-13(8-12)26-16-15-17(28-18(27-16)19(22,23)24)29(10-25-15)9-11-4-1-2-7-14(11)21/h1-8,10H,9H2,(H,26,27,28)
InChIKey
JERBKYUKMYUXBX-UHFFFAOYSA-N
Compound name
N-(3-fluorophenyl)-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1013 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10858 192.5
[M+Na]+ 428.09052 204.9
[M-H]- 404.09402 193.0
[M+NH4]+ 423.13512 200.4
[M+K]+ 444.06446 195.1
[M+H-H2O]+ 388.09856 176.8
[M+HCOO]- 450.09950 206.6
[M+CH3COO]- 464.11515 200.8
[M+Na-2H]- 426.07597 195.8
[M]+ 405.10075 189.2
[M]- 405.10185 189.2
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.