CID 511895

.beta.-d-glucopyranoside, phenyl 6-thio-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.07184 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07912 157.6
[M+Na]+ 295.06106 163.8
[M-H]- 271.06456 161.0
[M+NH4]+ 290.10566 171.2
[M+K]+ 311.03500 161.4
[M+H-H2O]+ 255.06910 151.4
[M+HCOO]- 317.07004 168.9
[M+CH3COO]- 331.08569 188.8
[M+Na-2H]- 293.04651 158.3
[M]+ 272.07129 157.9
[M]- 272.07239 157.9
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.