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 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.