CID 95108

Purine, 6-((p-fluorobenzyl)thio)-

Structural Information

Molecular Formula

C₁₂H₉FN₄S

SMILES

C1=CC(=CC=C1CSC2=NC=NC3=C2NC=N3)F

InChI

InChI=1S/C12H9FN4S/c13-9-3-1-8(2-4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)

InChIKey

KKAXVTODRVIGGR-UHFFFAOYSA-N

Compound name

6-[(4-fluorophenyl)methylsulfanyl]-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 1
Patents: 260.0532 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.06048	153.0
[M+Na]+	283.04242	167.9
[M+NH4]+	278.08702	160.7
[M+K]+	299.01636	160.1
[M-H]-	259.04592	154.4
[M+Na-2H]-	281.02787	161.0
[M]+	260.05265	156.0
[M]-	260.05375	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe