CID 137507

Bicyclo[2.2.2]oct-5-en-2-one

Structural Information

Molecular Formula
C8H10O
SMILES
C1CC2C=CC1CC2=O
InChI
InChI=1S/C8H10O/c9-8-5-6-1-3-7(8)4-2-6/h1,3,6-7H,2,4-5H2
InChIKey
UJVGEBBKXJLFPB-UHFFFAOYSA-N
Compound name
bicyclo[2.2.2]oct-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

122.073166 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.08044 121.5
[M+Na]+ 145.06238 127.5
[M-H]- 121.06589 119.1
[M+NH4]+ 140.10699 148.5
[M+K]+ 161.03632 125.6
[M+H-H2O]+ 105.07043 117.9
[M+HCOO]- 167.07137 136.0
[M+CH3COO]- 181.08702 134.2
[M+Na-2H]- 143.04783 134.6
[M]+ 122.07262 122.6
[M]- 122.07371 122.6
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