CID 2802071

16758-34-2

Structural Information

Molecular Formula
C12H16O5S
SMILES
C1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H16O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12+/m1/s1
InChIKey
OVLYAISOYPJBLU-IIRVCBMXSA-N
Compound name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

104
Patents

272.07184 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07912 158.1
[M+Na]+ 295.06106 168.2
[M+NH4]+ 290.10566 164.7
[M+K]+ 311.03500 162.6
[M-H]- 271.06456 160.7
[M+Na-2H]- 293.04651 160.9
[M]+ 272.07129 160.4
[M]- 272.07239 160.4
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