CID 24977129

Spiro[5.5]undec-3-en-2-one

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

C1CCC2(CC1)CC=CC(=O)C2

InChI

InChI=1S/C11H16O/c12-10-5-4-8-11(9-10)6-2-1-3-7-11/h4-5H,1-3,6-9H2

InChIKey

OOCQAZITDZDUPD-UHFFFAOYSA-N

Compound name

spiro[5.5]undec-2-en-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 164.12012 Da
Monoisotopic Mass: 3.1
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]+	165.127396	136.8
[M+Na]+	187.109338	141.4
[M-H]-	163.112844	141.5
[M+NH4]+	182.153943	159.2
[M+K]+	203.083278	139.3
[M+H-H2O]+	147.117380	130.8
[M+HCOO]-	209.118321	155.3
[M+CH3COO]-	223.133971	175.8
[M+Na-2H]-	185.094786	142.9
[M]+	164.11957142	129.3
[M]-	164.12066858	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe