CID 127656

100645-45-2

Structural Information

Molecular Formula
C12H15NO8
SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O
InChI
InChI=1S/C12H15NO8/c14-5-8(15)11-9(16)10(17)12(21-11)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10-,11+,12-/m1/s1
InChIKey
RMQNVZDXEMOJCW-PZWNZHSQSA-N
Compound name
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-nitrophenoxy)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

301.07977 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08705 161.3
[M+Na]+ 324.06899 165.4
[M-H]- 300.07249 163.6
[M+NH4]+ 319.11359 172.8
[M+K]+ 340.04293 160.4
[M+H-H2O]+ 284.07703 159.8
[M+HCOO]- 346.07797 178.3
[M+CH3COO]- 360.09362 186.7
[M+Na-2H]- 322.05444 164.1
[M]+ 301.07922 159.0
[M]- 301.08032 159.0
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.