CID 12430218

Bicyclo[3.2.1]oct-2-en-8-one

Structural Information

Molecular Formula

C₈H₁₀O

SMILES

C1CC2C=CCC1C2=O

InChI

InChI=1S/C8H10O/c9-8-6-2-1-3-7(8)5-4-6/h1-2,6-7H,3-5H2

InChIKey

SZDBDTYYKFOVGK-UHFFFAOYSA-N

Compound name

bicyclo[3.2.1]oct-2-en-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 122.073166 Da
Monoisotopic Mass: 1.3
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]+	123.08044	122.6
[M+Na]+	145.06238	130.4
[M-H]-	121.06589	125.6
[M+NH4]+	140.10699	148.5
[M+K]+	161.03632	128.5
[M+H-H2O]+	105.07043	118.4
[M+HCOO]-	167.07137	144.1
[M+CH3COO]-	181.08702	170.3
[M+Na-2H]-	143.04783	129.5
[M]+	122.07262	120.5
[M]-	122.07371	120.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe