CID 95110

6-((o-fluorobenzyl)thio)purine

Structural Information

Molecular Formula
C12H9FN4S
SMILES
C1=CC=C(C(=C1)CSC2=NC=NC3=C2NC=N3)F
InChI
InChI=1S/C12H9FN4S/c13-9-4-2-1-3-8(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
ZTWLCYDGHGMYOS-UHFFFAOYSA-N
Compound name
6-[(2-fluorophenyl)methylsulfanyl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0532 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.