CID 67512

8-oxabicyclo[5.1.0]octane

Structural Information

Molecular Formula
C7H12O
SMILES
C1CCC2C(O2)CC1
InChI
InChI=1S/C7H12O/c1-2-4-6-7(8-6)5-3-1/h6-7H,1-5H2
InChIKey
MLOZFLXCWGERSM-UHFFFAOYSA-N
Compound name
8-oxabicyclo[5.1.0]octane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1708
Patents

112.08881 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 113.1
[M+Na]+ 135.078028 119.1
[M-H]- 111.081534 119.6
[M+NH4]+ 130.122633 129.3
[M+K]+ 151.051968 122.7
[M+H-H2O]+ 95.086070 108.5
[M+HCOO]- 157.087011 132.5
[M+CH3COO]- 171.102661 126.5
[M+Na-2H]- 133.063476 122.4
[M]+ 112.08826142 110.8
[M]- 112.08935858 110.8
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