CID 135435066

3-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

Structural Information

Molecular Formula
C13H10F3N5
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CN2C=NC(=N)C3=C2N=CN3
InChI
InChI=1S/C13H10F3N5/c14-13(15,16)9-3-1-2-8(4-9)5-21-7-20-11(17)10-12(21)19-6-18-10/h1-4,6-7,17H,5H2,(H,18,19)
InChIKey
OMFPELJWXYTVAE-UHFFFAOYSA-N
Compound name
3-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.08884 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09612 163.1
[M+Na]+ 316.07806 175.0
[M-H]- 292.08156 161.7
[M+NH4]+ 311.12266 175.2
[M+K]+ 332.05200 167.0
[M+H-H2O]+ 276.08610 151.3
[M+HCOO]- 338.08704 179.2
[M+CH3COO]- 352.10269 173.3
[M+Na-2H]- 314.06351 169.8
[M]+ 293.08829 159.2
[M]- 293.08939 159.2
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.