CID 512138

Chembl251525

Structural Information

Molecular Formula
C9H13N3O5
SMILES
CC(=O)C1=NN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H13N3O5/c1-4(14)8-10-3-12(11-8)9-7(16)6(15)5(2-13)17-9/h3,5-7,9,13,15-16H,2H2,1H3/t5-,6-,7-,9-/m1/s1
InChIKey
WJYMYODOUSNDBA-JXOAFFINSA-N
Compound name
1-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

243.08553 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09281 151.5
[M+Na]+ 266.07475 159.6
[M-H]- 242.07825 152.1
[M+NH4]+ 261.11935 165.2
[M+K]+ 282.04869 158.6
[M+H-H2O]+ 226.08279 144.8
[M+HCOO]- 288.08373 166.9
[M+CH3COO]- 302.09938 184.5
[M+Na-2H]- 264.06020 150.5
[M]+ 243.08498 151.5
[M]- 243.08608 151.5
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