CID 13735234

Bicyclo[2.2.2]octane-1-carbaldehyde

Structural Information

Molecular Formula
C9H14O
SMILES
C1CC2(CCC1CC2)C=O
InChI
InChI=1S/C9H14O/c10-7-9-4-1-8(2-5-9)3-6-9/h7-8H,1-6H2
InChIKey
MPLAMJZRRHSDCU-UHFFFAOYSA-N
Compound name
bicyclo[2.2.2]octane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

324
Patents

138.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 129.7
[M+Na]+ 161.093678 134.3
[M-H]- 137.097184 126.6
[M+NH4]+ 156.138283 157.5
[M+K]+ 177.067618 132.1
[M+H-H2O]+ 121.101720 125.4
[M+HCOO]- 183.102661 142.2
[M+CH3COO]- 197.118311 141.2
[M+Na-2H]- 159.079126 142.4
[M]+ 138.10391142 129.4
[M]- 138.10500858 129.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe