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]+ 109.06480 133.9
[M+Na]+ 131.04674 144.5
[M-H]- 107.05024 140.2
[M+NH4]+ 126.09134 148.4
[M+K]+ 147.02068 141.4
[M+H-H2O]+ 91.054780 129.4
[M+HCOO]- 153.05572 152.7
[M+CH3COO]- 167.07137 146.1
[M+Na-2H]- 129.03219 138.4
[M]+ 108.05697 138.2
[M]- 108.05807 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.