CID 138987731

1-methyl-2-oxabicyclo[3.1.1]heptane-5-carbaldehyde

Structural Information

Molecular Formula
C8H12O2
SMILES
CC12CC(C1)(CCO2)C=O
InChI
InChI=1S/C8H12O2/c1-7-4-8(5-7,6-9)2-3-10-7/h6H,2-5H2,1H3
InChIKey
CQWGOLOMMQCZAN-UHFFFAOYSA-N
Compound name
1-methyl-2-oxabicyclo[3.1.1]heptane-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 134.2
[M+Na]+ 163.07294 140.5
[M-H]- 139.07644 134.7
[M+NH4]+ 158.11754 156.0
[M+K]+ 179.04688 143.1
[M+H-H2O]+ 123.08098 126.7
[M+HCOO]- 185.08192 148.0
[M+CH3COO]- 199.09757 179.7
[M+Na-2H]- 161.05839 147.9
[M]+ 140.08317 146.6
[M]- 140.08427 146.6
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.