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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06048 152.5
[M+Na]+ 283.04242 165.1
[M-H]- 259.04592 153.5
[M+NH4]+ 278.08702 167.1
[M+K]+ 299.01636 157.9
[M+H-H2O]+ 243.05046 143.3
[M+HCOO]- 305.05140 167.1
[M+CH3COO]- 319.06705 164.3
[M+Na-2H]- 281.02787 157.3
[M]+ 260.05265 154.5
[M]- 260.05375 154.5
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