CID 3007066

Schembl9780432

Structural Information

Molecular Formula
C8H12N4O4S
SMILES
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=S)N
InChI
InChI=1S/C8H12N4O4S/c9-6(17)7-10-2-12(11-7)8-5(15)4(14)3(1-13)16-8/h2-5,8,13-15H,1H2,(H2,9,17)/t3-,4-,5-,8-/m1/s1
InChIKey
UQSPFUMMCXCDLF-AFCXAGJDSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

260.05792 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06520 155.9
[M+Na]+ 283.04714 164.1
[M-H]- 259.05064 156.3
[M+NH4]+ 278.09174 169.2
[M+K]+ 299.02108 161.5
[M+H-H2O]+ 243.05518 149.7
[M+HCOO]- 305.05612 167.1
[M+CH3COO]- 319.07177 187.9
[M+Na-2H]- 281.03259 152.3
[M]+ 260.05737 154.9
[M]- 260.05847 154.9
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