CID 51998

73663-95-3

Structural Information

Molecular Formula
C11H8FN5
SMILES
C1=CC(=CC=C1NC2=NC=NC3=C2NC=N3)F
InChI
InChI=1S/C11H8FN5/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)
InChIKey
SCRHVVOELSYCSO-UHFFFAOYSA-N
Compound name
N-(4-fluorophenyl)-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

32
Patents

229.07637 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.083646 145.8
[M+Na]+ 252.065588 156.9
[M-H]- 228.069094 146.6
[M+NH4]+ 247.110193 160.3
[M+K]+ 268.039528 150.4
[M+H-H2O]+ 212.073630 135.3
[M+HCOO]- 274.074571 166.3
[M+CH3COO]- 288.090221 157.7
[M+Na-2H]- 250.051036 155.0
[M]+ 229.07582142 144.3
[M]- 229.07691858 144.3
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