CID 3007067

2-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2h-[1,2,4]triazole-3-carbothioic acid amide

Structural Information

Molecular Formula
C8H12N4O4S
SMILES
C1=NN(C(=N1)C(=S)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C8H12N4O4S/c9-6(17)7-10-2-11-12(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
KXNSMFOKROHBFY-AFCXAGJDSA-N
Compound name
2-[(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

0
Patents

260.05792 Da
Monoisotopic Mass

-1.8
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

No patent data available for this compound.