CID 12452068

Tricyclo[4.1.0.0,2,4]heptan-5-one

Structural Information

Molecular Formula
C7H8O
SMILES
C1C2C1C(=O)C3C2C3
InChI
InChI=1S/C7H8O/c8-7-5-1-3(5)4-2-6(4)7/h3-6H,1-2H2
InChIKey
UPSZIBKDEIFZIV-UHFFFAOYSA-N
Compound name
tricyclo[4.1.0.02,4]heptan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

108.05752 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.064796 133.9
[M+Na]+ 131.046738 144.5
[M-H]- 107.050244 140.2
[M+NH4]+ 126.091343 148.4
[M+K]+ 147.020678 141.4
[M+H-H2O]+ 91.054780 129.4
[M+HCOO]- 153.055721 152.7
[M+CH3COO]- 167.071371 146.1
[M+Na-2H]- 129.032186 138.4
[M]+ 108.05697142 138.2
[M]- 108.05806858 138.2
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.