CID 59814883

Spiro[3.3]heptan-2-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1CC2(C1)CC(=O)C2

InChI

InChI=1S/C7H10O/c8-6-4-7(5-6)2-1-3-7/h1-5H2

InChIKey

AOAIWGRQECAIKB-UHFFFAOYSA-N

Compound name

spiro[3.3]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 242
Patents: 110.073166 Da
Monoisotopic Mass: 1.2
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	111.0
[M+Na]+	133.062384	116.5
[M-H]-	109.065890	116.9
[M+NH4]+	128.106989	122.5
[M+K]+	149.036324	121.1
[M+H-H2O]+	93.070426	99.3
[M+HCOO]-	155.071367	130.6
[M+CH3COO]-	169.087017	181.5
[M+Na-2H]-	131.047832	119.0
[M]+	110.07261742	125.4
[M]-	110.07371458	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe