CID 549318

Bicyclo[3.1.0]hexan-3-one

Structural Information

Molecular Formula
C6H8O
SMILES
C1C2C1CC(=O)C2
InChI
InChI=1S/C6H8O/c7-6-2-4-1-5(4)3-6/h4-5H,1-3H2
InChIKey
WQQZKEFUOHKGII-UHFFFAOYSA-N
Compound name
bicyclo[3.1.0]hexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

434
Patents

96.05752 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 117.3
[M+Na]+ 119.046738 128.1
[M-H]- 95.050244 123.0
[M+NH4]+ 114.091343 138.7
[M+K]+ 135.020678 125.8
[M+H-H2O]+ 79.054780 112.7
[M+HCOO]- 141.055721 140.7
[M+CH3COO]- 155.071371 169.5
[M+Na-2H]- 117.032186 124.2
[M]+ 96.05697142 118.8
[M]- 96.05806858 118.8
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