CID 57147889

53829-44-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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 159.0
[M+Na]+ 295.06106 164.6
[M-H]- 271.06456 161.1
[M+NH4]+ 290.10566 173.5
[M+K]+ 311.03500 161.7
[M+H-H2O]+ 255.06910 153.9
[M+HCOO]- 317.07004 170.0
[M+CH3COO]- 331.08569 185.6
[M+Na-2H]- 293.04651 157.4
[M]+ 272.07129 158.7
[M]- 272.07239 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe