CID 107363

Bicyclo[3.2.1]octan-2-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC2CC1CCC2=O

InChI

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

InChIKey

SXFPXZSENHPCSH-UHFFFAOYSA-N

Compound name

bicyclo[3.2.1]octan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 156
Patents: 124.08881 Da
Monoisotopic Mass: 1.4
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]+	125.09609	124.7
[M+Na]+	147.07803	131.4
[M-H]-	123.08153	127.3
[M+NH4]+	142.12263	150.4
[M+K]+	163.05197	129.7
[M+H-H2O]+	107.08607	120.5
[M+HCOO]-	169.08701	144.7
[M+CH3COO]-	183.10266	170.7
[M+Na-2H]-	145.06348	130.5
[M]+	124.08826	121.0
[M]-	124.08936	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe