CID 90659024

O-nitrophenol beta-thiogalactoside

Structural Information

Molecular Formula
C12H15NO7S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12-/m1/s1
InChIKey
SZAOZNVCHHBUDZ-NBIDRCSRSA-N
Compound name
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

317.05692 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06420 164.5
[M+Na]+ 340.04614 168.5
[M-H]- 316.04964 166.3
[M+NH4]+ 335.09074 174.2
[M+K]+ 356.02008 161.3
[M+H-H2O]+ 300.05418 162.3
[M+HCOO]- 362.05512 175.0
[M+CH3COO]- 376.07077 189.3
[M+Na-2H]- 338.03159 166.7
[M]+ 317.05637 161.5
[M]- 317.05747 161.5
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

No patent data available for this compound.