CID 9235

Bicyclo[2.2.2]octane

Structural Information

Molecular Formula
C8H14
SMILES
C1CC2CCC1CC2
InChI
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2
InChIKey
GPRLTFBKWDERLU-UHFFFAOYSA-N
Compound name
bicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

55
References

57037
Patents

110.10955 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.116826 121.2
[M+Na]+ 133.098768 124.9
[M-H]- 109.102274 118.1
[M+NH4]+ 128.143373 148.3
[M+K]+ 149.072708 123.3
[M+H-H2O]+ 93.106810 117.3
[M+HCOO]- 155.107751 133.9
[M+CH3COO]- 169.123401 133.0
[M+Na-2H]- 131.084216 133.7
[M]+ 110.10900142 119.6
[M]- 110.11009858 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