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]+ 141.09100 121.0
[M+Na]+ 163.07294 127.7
[M-H]- 139.07644 124.7
[M+NH4]+ 158.11754 140.6
[M+K]+ 179.04688 129.7
[M+H-H2O]+ 123.08098 114.3
[M+HCOO]- 185.08192 138.8
[M+CH3COO]- 199.09757 175.9
[M+Na-2H]- 161.05839 126.7
[M]+ 140.08317 129.3
[M]- 140.08427 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.