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

59443
Patents

110.10955 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 121.2
[M+Na]+ 133.09877 124.9
[M-H]- 109.10227 118.1
[M+NH4]+ 128.14337 148.3
[M+K]+ 149.07271 123.3
[M+H-H2O]+ 93.106810 117.3
[M+HCOO]- 155.10775 133.9
[M+CH3COO]- 169.12340 133.0
[M+Na-2H]- 131.08422 133.7
[M]+ 110.10900 119.6
[M]- 110.11010 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