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

341
Patents

138.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 129.7
[M+Na]+ 161.09368 134.3
[M-H]- 137.09718 126.6
[M+NH4]+ 156.13828 157.5
[M+K]+ 177.06762 132.1
[M+H-H2O]+ 121.10172 125.4
[M+HCOO]- 183.10266 142.2
[M+CH3COO]- 197.11831 141.2
[M+Na-2H]- 159.07913 142.4
[M]+ 138.10391 129.4
[M]- 138.10501 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