CID 14836308

Spiro[5.6]dodecan-3-one

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

C1CCCC2(CC1)CCC(=O)CC2

InChI

InChI=1S/C12H20O/c13-11-5-9-12(10-6-11)7-3-1-2-4-8-12/h1-10H2

InChIKey

KVQVBEZGTFSTFS-UHFFFAOYSA-N

Compound name

spiro[5.6]dodecan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 180.15141 Da
Monoisotopic Mass: 3.5
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]+	181.15869	141.7
[M+Na]+	203.14063	150.2
[M+NH4]+	198.18523	151.9
[M+K]+	219.11457	143.1
[M-H]-	179.14413	144.9
[M+Na-2H]-	201.12608	148.4
[M]+	180.15086	143.9
[M]-	180.15196	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe