CID 145915578

2-oxabicyclo[3.1.1]heptan-4-one

Structural Information

Molecular Formula
C6H8O2
SMILES
C1C2CC1OCC2=O
InChI
InChI=1S/C6H8O2/c7-6-3-8-5-1-4(6)2-5/h4-5H,1-3H2
InChIKey
DFNWNBLESCNKAK-UHFFFAOYSA-N
Compound name
2-oxabicyclo[3.1.1]heptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

112.05243 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 118.9
[M+Na]+ 135.04165 124.9
[M-H]- 111.04515 119.4
[M+NH4]+ 130.08625 138.3
[M+K]+ 151.01559 128.6
[M+H-H2O]+ 95.049690 111.1
[M+HCOO]- 157.05063 133.7
[M+CH3COO]- 171.06628 175.7
[M+Na-2H]- 133.02710 131.9
[M]+ 112.05188 130.5
[M]- 112.05298 130.5
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.