CID 164619

(+)-ononitol

Structural Information

Molecular Formula
C7H14O6
SMILES
COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O
InChI
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
InChIKey
DSCFFEYYQKSRSV-FEPQRWDDSA-N
Compound name
(1R,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

221
References

6021
Patents

194.07904 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08632 138.8
[M+Na]+ 217.06826 145.9
[M-H]- 193.07176 136.2
[M+NH4]+ 212.11286 155.5
[M+K]+ 233.04220 144.2
[M+H-H2O]+ 177.07630 134.8
[M+HCOO]- 239.07724 153.1
[M+CH3COO]- 253.09289 173.4
[M+Na-2H]- 215.05371 139.4
[M]+ 194.07849 135.1
[M]- 194.07959 135.1
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