CID 12264628

7-oxabicyclo[2.2.1]heptan-2-one

Structural Information

Molecular Formula
C6H8O2
SMILES
C1CC2C(=O)CC1O2
InChI
InChI=1S/C6H8O2/c7-5-3-4-1-2-6(5)8-4/h4,6H,1-3H2
InChIKey
WXPQJUYTXIJMPB-UHFFFAOYSA-N
Compound name
7-oxabicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
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 119.2
[M+Na]+ 135.04165 127.6
[M-H]- 111.04515 122.9
[M+NH4]+ 130.08625 145.8
[M+K]+ 151.01559 127.9
[M+H-H2O]+ 95.049690 116.1
[M+HCOO]- 157.05063 141.2
[M+CH3COO]- 171.06628 166.8
[M+Na-2H]- 133.02710 125.6
[M]+ 112.05188 119.1
[M]- 112.05298 119.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe