CID 3006926

Schembl9780439

Structural Information

Molecular Formula
C8H10N4O4
SMILES
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C#N
InChI
InChI=1S/C8H10N4O4/c9-1-5-10-3-12(11-5)8-7(15)6(14)4(2-13)16-8/h3-4,6-8,13-15H,2H2/t4-,6-,7-,8-/m1/s1
InChIKey
JCLUSIUTVRQXRU-XVFCMESISA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

226.0702 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.077476 141.2
[M+Na]+ 249.059418 151.0
[M-H]- 225.062924 140.2
[M+NH4]+ 244.104023 153.7
[M+K]+ 265.033358 149.2
[M+H-H2O]+ 209.067460 126.8
[M+HCOO]- 271.068401 154.2
[M+CH3COO]- 285.084051 192.7
[M+Na-2H]- 247.044866 142.1
[M]+ 226.06965142 135.3
[M]- 226.07074858 135.3
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