CID 129126

Mrtc

Structural Information

Molecular Formula
C9H14N4O5
SMILES
COC(=N)C1=NN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H14N4O5/c1-17-7(10)8-11-3-13(12-8)9-6(16)5(15)4(2-14)18-9/h3-6,9-10,14-16H,2H2,1H3/t4-,5-,6-,9-/m1/s1
InChIKey
NQLCRNIYNCQQET-MWKIOEHESA-N
Compound name
methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

86
Patents

258.0964 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10368 155.4
[M+Na]+ 281.08562 162.5
[M-H]- 257.08912 156.0
[M+NH4]+ 276.13022 168.1
[M+K]+ 297.05956 161.5
[M+H-H2O]+ 241.09366 148.1
[M+HCOO]- 303.09460 171.8
[M+CH3COO]- 317.11025 189.3
[M+Na-2H]- 279.07107 155.0
[M]+ 258.09585 154.5
[M]- 258.09695 154.5
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