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

2
Patents

140.08372 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 134.2
[M+Na]+ 163.072938 140.5
[M-H]- 139.076444 134.7
[M+NH4]+ 158.117543 156.0
[M+K]+ 179.046878 143.1
[M+H-H2O]+ 123.080980 126.7
[M+HCOO]- 185.081921 148.0
[M+CH3COO]- 199.097571 179.7
[M+Na-2H]- 161.058386 147.9
[M]+ 140.08317142 146.6
[M]- 140.08426858 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

patents stripe