CID 106752

Einecs 266-842-8

Structural Information

Molecular Formula
C12H20O
SMILES
CC(C)C1CC2CCC1C(C2)C=O
InChI
InChI=1S/C12H20O/c1-8(2)12-6-9-3-4-11(12)10(5-9)7-13/h7-12H,3-6H2,1-2H3
InChIKey
HKKOMSBKTRIPJO-UHFFFAOYSA-N
Compound name
6-propan-2-ylbicyclo[2.2.2]octane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

180.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 143.4
[M+Na]+ 203.140628 147.0
[M-H]- 179.144134 140.0
[M+NH4]+ 198.185233 168.0
[M+K]+ 219.114568 144.8
[M+H-H2O]+ 163.148670 139.3
[M+HCOO]- 225.149611 153.7
[M+CH3COO]- 239.165261 189.9
[M+Na-2H]- 201.126076 151.1
[M]+ 180.15086142 143.8
[M]- 180.15195858 143.8
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

No patent data available for this compound.