3150-24-1 (C12H15NO8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)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

IFBHRQDFSNCLOZ-YBXAARCKSA-N

Compound name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	302.087046	161.4
[M+Na]+	324.068988	166.0
[M-H]-	300.072494	163.7
[M+NH4]+	319.113593	171.4
[M+K]+	340.042928	160.8
[M+H-H2O]+	284.077030	159.0
[M+HCOO]-	346.077971	177.2
[M+CH3COO]-	360.093621	187.9
[M+Na-2H]-	322.054436	165.7
[M]+	301.07922142	158.3
[M]-	301.08031858	158.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.087046

161.4

[M+Na]+

324.068988

166.0

[M-H]-

300.072494

163.7

[M+NH4]+

319.113593

171.4

[M+K]+

340.042928

160.8

[M+H-H2O]+

284.077030

159.0

[M+HCOO]-

346.077971

177.2

[M+CH3COO]-

360.093621

187.9

[M+Na-2H]-

322.054436

165.7

[M]+

301.07922142

158.3

[M]-

301.08031858

158.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3150-24-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe