CID 12153480

Spiro[2.5]octan-5-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC(=O)CC2(C1)CC2

InChI

InChI=1S/C8H12O/c9-7-2-1-3-8(6-7)4-5-8/h1-6H2

InChIKey

QFRPTKNBKJSYAT-UHFFFAOYSA-N

Compound name

spiro[2.5]octan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
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	127.6
[M+Na]+	147.078028	136.0
[M-H]-	123.081534	134.1
[M+NH4]+	142.122633	147.0
[M+K]+	163.051968	135.0
[M+H-H2O]+	107.086070	122.5
[M+HCOO]-	169.087011	148.5
[M+CH3COO]-	183.102661	172.9
[M+Na-2H]-	145.063476	135.2
[M]+	124.08826142	125.9
[M]-	124.08935858	125.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe