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]+ 227.07748 141.2
[M+Na]+ 249.05942 151.0
[M-H]- 225.06292 140.2
[M+NH4]+ 244.10402 153.7
[M+K]+ 265.03336 149.2
[M+H-H2O]+ 209.06746 126.8
[M+HCOO]- 271.06840 154.2
[M+CH3COO]- 285.08405 192.7
[M+Na-2H]- 247.04487 142.1
[M]+ 226.06965 135.3
[M]- 226.07075 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.