CID 65080

1464-44-4

Structural Information

Molecular Formula
C12H16O6
SMILES
C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
NEZJDVYDSZTRFS-RMPHRYRLSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

32
References

1251
Patents

256.0947 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10198 154.7
[M+Na]+ 279.08392 160.6
[M-H]- 255.08742 156.9
[M+NH4]+ 274.12852 167.7
[M+K]+ 295.05786 159.0
[M+H-H2O]+ 239.09196 148.3
[M+HCOO]- 301.09290 169.6
[M+CH3COO]- 315.10855 185.3
[M+Na-2H]- 277.06937 157.4
[M]+ 256.09415 152.5
[M]- 256.09525 152.5
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