CID 4694469

Bi-7-oxabicyclo[4.1.0]heptane

Structural Information

Molecular Formula
C12H18O2
SMILES
C1CCC2(C(C1)O2)C34CCCCC3O4
InChI
InChI=1S/C12H18O2/c1-3-7-11(9(5-1)13-11)12-8-4-2-6-10(12)14-12/h9-10H,1-8H2
InChIKey
QTOIROXCDXKUCP-UHFFFAOYSA-N
Compound name
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

98
Patents

194.13068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 131.9
[M+Na]+ 217.11990 145.1
[M+NH4]+ 212.16450 144.6
[M+K]+ 233.09384 140.2
[M-H]- 193.12340 150.2
[M+Na-2H]- 215.10535 143.7
[M]+ 194.13013 141.4
[M]- 194.13123 141.4
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

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