CID 220189

5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

Structural Information

Molecular Formula
C7H12O6
SMILES
C1C2C(C(C(C(O1)(O2)CO)O)O)O
InChI
InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2
InChIKey
GKUQBELMWYQKKJ-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

539
Patents

192.06339 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07067 135.5
[M+Na]+ 215.05261 143.1
[M-H]- 191.05611 134.7
[M+NH4]+ 210.09721 155.4
[M+K]+ 231.02655 143.2
[M+H-H2O]+ 175.06065 133.2
[M+HCOO]- 237.06159 148.4
[M+CH3COO]- 251.07724 172.0
[M+Na-2H]- 213.03806 142.6
[M]+ 192.06284 134.9
[M]- 192.06394 134.9
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