CID 3037658

55385-51-8

Structural Information

Molecular Formula
C12H15NO7S
SMILES
C1=CC(=CC=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/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12+/m1/s1
InChIKey
IXFOBQXJWRLXMD-GCHJQGSQSA-N
Compound name
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-nitrophenyl)sulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

53
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 164.4
[M+Na]+ 340.04614 174.1
[M+NH4]+ 335.09074 169.6
[M+K]+ 356.02008 172.4
[M-H]- 316.04964 167.3
[M+Na-2H]- 338.03159 166.1
[M]+ 317.05637 166.5
[M]- 317.05747 166.5
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