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]+ 137.05971 117.2
[M+Na]+ 159.04165 125.7
[M-H]- 135.04515 122.7
[M+NH4]+ 154.08625 137.7
[M+K]+ 175.01559 127.8
[M+H-H2O]+ 119.04969 110.5
[M+HCOO]- 181.05063 138.2
[M+CH3COO]- 195.06628 177.2
[M+Na-2H]- 157.02710 124.3
[M]+ 136.05188 128.1
[M]- 136.05298 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.