CID 143293

Bicyclo[3.2.1]octan-8-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC2CCC(C1)C2=O

InChI

InChI=1S/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2

InChIKey

ZNSPMMFWDZEWQR-UHFFFAOYSA-N

Compound name

bicyclo[3.2.1]octan-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 269
Patents: 124.08881 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	125.096086	124.7
[M+Na]+	147.078028	131.4
[M-H]-	123.081534	127.3
[M+NH4]+	142.122633	150.4
[M+K]+	163.051968	129.7
[M+H-H2O]+	107.086070	120.5
[M+HCOO]-	169.087011	144.7
[M+CH3COO]-	183.102661	170.7
[M+Na-2H]-	145.063476	130.5
[M]+	124.08826142	121.0
[M]-	124.08935858	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe