CID 135538743

2',3'-dideoxy-4'-thioinosine

Structural Information

Molecular Formula
C10H12N4O2S
SMILES
C1C[C@@H](S[C@@H]1CO)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C10H12N4O2S/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
InChIKey
GOQUUHRTFOHDLI-NKWVEPMBSA-N
Compound name
9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

252.0681 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07538 153.2
[M+Na]+ 275.05732 164.8
[M-H]- 251.06082 154.7
[M+NH4]+ 270.10192 169.5
[M+K]+ 291.03126 159.8
[M+H-H2O]+ 235.06536 146.5
[M+HCOO]- 297.06630 166.8
[M+CH3COO]- 311.08195 164.9
[M+Na-2H]- 273.04277 153.6
[M]+ 252.06755 154.6
[M]- 252.06865 154.6
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