CID 146049657

Rac-(1r,2r,3s,5r,6s)-9-oxatricyclo[4.2.1.0,2,5]nonan-3-ol

Structural Information

Molecular Formula
C8H12O2
SMILES
C1C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C[C@H]3O
InChI
InChI=1S/C8H12O2/c9-5-3-4-6-1-2-7(10-6)8(4)5/h4-9H,1-3H2/t4-,5-,6-,7+,8+/m1/s1
InChIKey
FQMFLKBRPFUGSY-YQXRAVKXSA-N
Compound name
(1S,2S,3R,5S,6R)-9-oxatricyclo[4.2.1.02,5]nonan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 121.0
[M+Na]+ 163.072938 127.7
[M-H]- 139.076444 124.7
[M+NH4]+ 158.117543 140.6
[M+K]+ 179.046878 129.7
[M+H-H2O]+ 123.080980 114.3
[M+HCOO]- 185.081921 138.8
[M+CH3COO]- 199.097571 175.9
[M+Na-2H]- 161.058386 126.7
[M]+ 140.08317142 129.3
[M]- 140.08426858 129.3
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.