CID 454526

Oxathiolan 6clpur-beta

Structural Information

Molecular Formula
C9H9ClN4O2S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=NC3=C2N=CN=C3Cl
InChI
InChI=1S/C9H9ClN4O2S/c10-8-7-9(12-3-11-8)14(4-13-7)5-2-17-6(1-15)16-5/h3-6,15H,1-2H2/t5-,6+/m0/s1
InChIKey
JDKFRCWQPOWKOE-NTSWFWBYSA-N
Compound name
[(2R,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

272.0135 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.02078 154.7
[M+Na]+ 295.00272 167.5
[M-H]- 271.00622 158.0
[M+NH4]+ 290.04732 170.4
[M+K]+ 310.97666 163.8
[M+H-H2O]+ 255.01076 148.1
[M+HCOO]- 317.01170 164.2
[M+CH3COO]- 331.02735 167.1
[M+Na-2H]- 292.98817 155.5
[M]+ 272.01295 160.2
[M]- 272.01405 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.