CID 10920463

2,6-cycloheptadien-1-one

Structural Information

Molecular Formula
C7H8O
SMILES
C1CC=CC(=O)C=C1
InChI
InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h3-6H,1-2H2
InChIKey
WLNWKZXPHXIQKT-UHFFFAOYSA-N
Compound name
cyclohepta-2,6-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

109
Patents

108.05752 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.064796 113.6
[M+Na]+ 131.046738 119.0
[M-H]- 107.050244 118.2
[M+NH4]+ 126.091343 134.8
[M+K]+ 147.020678 122.3
[M+H-H2O]+ 91.054780 109.8
[M+HCOO]- 153.055721 136.9
[M+CH3COO]- 167.071371 169.5
[M+Na-2H]- 129.032186 121.8
[M]+ 108.05697142 109.0
[M]- 108.05806858 109.0
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