CID 511913

Schembl7153755

Structural Information

Molecular Formula
C12H16O5
SMILES
C1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=CC=CC=C2)CO)O
InChI
InChI=1S/C12H16O5/c13-7-11-9(14)6-10(15)12(17-11)16-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10+,11+,12+/m0/s1
InChIKey
PCUCKDCJMYQVBR-IRCOFANPSA-N
Compound name
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

240.09978 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 151.6
[M+Na]+ 263.08900 157.2
[M-H]- 239.09250 154.8
[M+NH4]+ 258.13360 165.7
[M+K]+ 279.06294 155.7
[M+H-H2O]+ 223.09704 145.1
[M+HCOO]- 285.09798 167.9
[M+CH3COO]- 299.11363 183.8
[M+Na-2H]- 261.07445 155.3
[M]+ 240.09923 149.3
[M]- 240.10033 149.3
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