CID 557672

8-oxabicyclo[3.2.1]oct-6-en-3-one

Structural Information

Molecular Formula
C7H8O2
SMILES
C1C2C=CC(O2)CC1=O
InChI
InChI=1S/C7H8O2/c8-5-3-6-1-2-7(4-5)9-6/h1-2,6-7H,3-4H2
InChIKey
DJXYBPVHUSVRLJ-UHFFFAOYSA-N
Compound name
8-oxabicyclo[3.2.1]oct-6-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

142
Patents

124.05243 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.059706 120.0
[M+Na]+ 147.041648 128.3
[M-H]- 123.045154 123.7
[M+NH4]+ 142.086253 144.5
[M+K]+ 163.015588 128.1
[M+H-H2O]+ 107.049690 116.0
[M+HCOO]- 169.050631 141.1
[M+CH3COO]- 183.066281 169.2
[M+Na-2H]- 145.027096 128.4
[M]+ 124.05188142 119.6
[M]- 124.05297858 119.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe