CID 58424313

2-oxabicyclo[2.2.2]octane-4-carbaldehyde

Structural Information

Molecular Formula
C8H12O2
SMILES
C1CC2(CCC1OC2)C=O
InChI
InChI=1S/C8H12O2/c9-5-8-3-1-7(2-4-8)10-6-8/h5,7H,1-4,6H2
InChIKey
GUYYUSXZUIQQKA-UHFFFAOYSA-N
Compound name
2-oxabicyclo[2.2.2]octane-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

140.08372 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 125.9
[M+Na]+ 163.072938 131.0
[M-H]- 139.076444 123.6
[M+NH4]+ 158.117543 152.4
[M+K]+ 179.046878 130.7
[M+H-H2O]+ 123.080980 121.6
[M+HCOO]- 185.081921 138.1
[M+CH3COO]- 199.097571 138.0
[M+Na-2H]- 161.058386 140.2
[M]+ 140.08317142 127.4
[M]- 140.08426858 127.4
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