CID 146082204

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

Structural Information

Molecular Formula
C8H10O2
SMILES
C1C[C@@H]2[C@@H]3[C@H]([C@H]1O2)CC3=O
InChI
InChI=1S/C8H10O2/c9-5-3-4-6-1-2-7(10-6)8(4)5/h4,6-8H,1-3H2/t4-,6-,7+,8+/m0/s1
InChIKey
PHQNQCMFDPVFDL-ZAKLUEHWSA-N
Compound name
(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]nonan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

138.06808 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 118.7
[M+Na]+ 161.05730 126.2
[M-H]- 137.06080 123.8
[M+NH4]+ 156.10190 139.1
[M+K]+ 177.03124 128.5
[M+H-H2O]+ 121.06534 112.0
[M+HCOO]- 183.06628 138.3
[M+CH3COO]- 197.08193 177.5
[M+Na-2H]- 159.04275 124.9
[M]+ 138.06753 128.2
[M]- 138.06863 128.2
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.