CID 3635406

8-(trifluoromethyl)-9h-purin-6-amine

Structural Information

Molecular Formula
C6H4F3N5
SMILES
C1=NC(=C2C(=N1)N=C(N2)C(F)(F)F)N
InChI
InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
InChIKey
LMWFSHBVFKCMHW-UHFFFAOYSA-N
Compound name
8-(trifluoromethyl)-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

49
Patents

203.04189 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.049166 137.1
[M+Na]+ 226.031108 149.6
[M-H]- 202.034614 132.2
[M+NH4]+ 221.075713 153.0
[M+K]+ 242.005048 144.6
[M+H-H2O]+ 186.039150 127.1
[M+HCOO]- 248.040091 153.6
[M+CH3COO]- 262.055741 148.9
[M+Na-2H]- 224.016556 144.9
[M]+ 203.04134142 132.5
[M]- 203.04243858 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe