CID 12540940

Rac-(1r,5r)-bicyclo[3.2.0]heptan-2-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1C[C@H]2[C@@H]1CCC2=O

InChI

InChI=1S/C7H10O/c8-7-4-2-5-1-3-6(5)7/h5-6H,1-4H2/t5-,6-/m0/s1

InChIKey

LNJNDNOHSVRMLG-WDSKDSINSA-N

Compound name

(1S,5S)-bicyclo[3.2.0]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 110.073166 Da
Monoisotopic Mass: 1.0
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]+	111.080442	115.3
[M+Na]+	133.062384	122.1
[M-H]-	109.065890	119.9
[M+NH4]+	128.106989	134.6
[M+K]+	149.036324	123.8
[M+H-H2O]+	93.070426	106.8
[M+HCOO]-	155.071367	136.9
[M+CH3COO]-	169.087017	171.9
[M+Na-2H]-	131.047832	121.3
[M]+	110.07261742	122.0
[M]-	110.07371458	122.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.