CID 556383

Bicyclo[3.2.1]oct-6-en-3-one

Structural Information

Molecular Formula
C8H10O
SMILES
C1C2CC(=O)CC1C=C2
InChI
InChI=1S/C8H10O/c9-8-4-6-1-2-7(3-6)5-8/h1-2,6-7H,3-5H2
InChIKey
MOIRENACJWWHPJ-UHFFFAOYSA-N
Compound name
bicyclo[3.2.1]oct-6-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

122.073166 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.080442 122.6
[M+Na]+ 145.062384 130.4
[M-H]- 121.065890 125.6
[M+NH4]+ 140.106989 148.5
[M+K]+ 161.036324 128.5
[M+H-H2O]+ 105.070426 118.4
[M+HCOO]- 167.071367 144.1
[M+CH3COO]- 181.087017 170.3
[M+Na-2H]- 143.047832 129.5
[M]+ 122.07261742 120.5
[M]- 122.07371458 120.5
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