CID 130834071

Rac-(1r,2s,5r,6s)-9-oxatricyclo[4.2.1.0,2,5]non-7-en-3-one

Structural Information

Molecular Formula
C8H8O2
SMILES
C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)O3
InChI
InChI=1S/C8H8O2/c9-5-3-4-6-1-2-7(10-6)8(4)5/h1-2,4,6-8H,3H2/t4-,6-,7+,8+/m0/s1
InChIKey
MNAGZKSZJTWUPV-ZAKLUEHWSA-N
Compound name
(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.05243 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.059706 117.2
[M+Na]+ 159.041648 125.7
[M-H]- 135.045154 122.7
[M+NH4]+ 154.086253 137.7
[M+K]+ 175.015588 127.8
[M+H-H2O]+ 119.049690 110.5
[M+HCOO]- 181.050631 138.2
[M+CH3COO]- 195.066281 177.2
[M+Na-2H]- 157.027096 124.3
[M]+ 136.05188142 128.1
[M]- 136.05297858 128.1
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.