CID 510948

{[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}thiocarbonitrile

Structural Information

Molecular Formula
C11H12N6O3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC#N)O)O)N
InChI
InChI=1S/C11H12N6O3S/c12-2-21-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,1H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKey
KBXWQMGHKAWSLD-IOSLPCCCSA-N
Compound name
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.06915 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07643 165.2
[M+Na]+ 331.05837 177.2
[M-H]- 307.06187 165.4
[M+NH4]+ 326.10297 175.6
[M+K]+ 347.03231 173.2
[M+H-H2O]+ 291.06641 151.0
[M+HCOO]- 353.06735 174.3
[M+CH3COO]- 367.08300 174.0
[M+Na-2H]- 329.04382 164.3
[M]+ 308.06860 162.5
[M]- 308.06970 162.5
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.