CID 84647815

1-{spiro[2.3]hexan-1-yl}ethan-1-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC(=O)C1CC12CCC2

InChI

InChI=1S/C8H12O/c1-6(9)7-5-8(7)3-2-4-8/h7H,2-5H2,1H3

InChIKey

UZUNGBHWOSTCKE-UHFFFAOYSA-N

Compound name

1-spiro[2.3]hexan-2-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 124.08881 Da
Monoisotopic Mass: 1.6
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	124.9
[M+Na]+	147.078028	133.1
[M-H]-	123.081534	131.9
[M+NH4]+	142.122633	138.5
[M+K]+	163.051968	134.9
[M+H-H2O]+	107.086070	116.2
[M+HCOO]-	169.087011	145.8
[M+CH3COO]-	183.102661	178.8
[M+Na-2H]-	145.063476	131.6
[M]+	124.08826142	134.6
[M]-	124.08935858	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe