CID 6481982

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

Structural Information

Molecular Formula
C19H12F4N6O2
SMILES
C1=CC(=CC(=C1)F)NC2=C3C(=NC(=N2)C(F)(F)F)N(C=N3)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H12F4N6O2/c20-12-2-1-3-13(8-12)25-16-15-17(27-18(26-16)19(21,22)23)28(10-24-15)9-11-4-6-14(7-5-11)29(30)31/h1-8,10H,9H2,(H,25,26,27)
InChIKey
DWPYRLOTANNLFW-UHFFFAOYSA-N
Compound name
N-(3-fluorophenyl)-9-[(4-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0958 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10308 193.1
[M+Na]+ 455.08502 202.5
[M-H]- 431.08852 195.2
[M+NH4]+ 450.12962 198.7
[M+K]+ 471.05896 190.2
[M+H-H2O]+ 415.09306 182.5
[M+HCOO]- 477.09400 209.3
[M+CH3COO]- 491.10965 223.6
[M+Na-2H]- 453.07047 200.8
[M]+ 432.09525 189.2
[M]- 432.09635 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.