CID 892

An inositol

Structural Information

Molecular Formula
C6H12O6
SMILES
C1(C(C(C(C(C1O)O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
InChIKey
CDAISMWEOUEBRE-UHFFFAOYSA-N
Compound name
cyclohexane-1,2,3,4,5,6-hexol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

11261
References

60135
Patents

180.06339 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07067 135.4
[M+Na]+ 203.05261 142.5
[M-H]- 179.05611 131.6
[M+NH4]+ 198.09721 151.9
[M+K]+ 219.02655 140.2
[M+H-H2O]+ 163.06065 131.7
[M+HCOO]- 225.06159 148.5
[M+CH3COO]- 239.07724 168.3
[M+Na-2H]- 201.03806 135.9
[M]+ 180.06284 129.5
[M]- 180.06394 129.5
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

No patent data available for this compound.