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

5
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

literature stripe

Patent stripe

patents stripe