CID 3011681

[2-(2-fluoro-6-thioxo-1h-purin-9-yl)-1-methyl-ethyl] acetate

Structural Information

Molecular Formula
C10H11FN4O2S
SMILES
CC(CN1C=NC2=C1NC(=NC2=S)F)OC(=O)C
InChI
InChI=1S/C10H11FN4O2S/c1-5(17-6(2)16)3-15-4-12-7-8(15)13-10(11)14-9(7)18/h4-5H,3H2,1-2H3,(H,13,14,18)
InChIKey
LANSMAFQXQSDNL-UHFFFAOYSA-N
Compound name
1-(2-fluoro-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.0587 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06598 155.9
[M+Na]+ 293.04792 168.1
[M-H]- 269.05142 154.1
[M+NH4]+ 288.09252 170.4
[M+K]+ 309.02186 163.2
[M+H-H2O]+ 253.05596 148.1
[M+HCOO]- 315.05690 168.2
[M+CH3COO]- 329.07255 193.5
[M+Na-2H]- 291.03337 156.6
[M]+ 270.05815 160.2
[M]- 270.05925 160.2
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

No patent data available for this compound.