CID 579588

Spiro[5.5]undecan-2-one

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

C1CCC2(CC1)CCCC(=O)C2

InChI

InChI=1S/C11H18O/c12-10-5-4-8-11(9-10)6-2-1-3-7-11/h1-9H2

InChIKey

FEYUTRZPSFLEST-UHFFFAOYSA-N

Compound name

spiro[5.5]undecan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 166.13577 Da
Monoisotopic Mass: 3.2
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]+	167.14305	138.8
[M+Na]+	189.12499	142.3
[M-H]-	165.12849	143.1
[M+NH4]+	184.16959	161.0
[M+K]+	205.09893	140.4
[M+H-H2O]+	149.13303	132.8
[M+HCOO]-	211.13397	155.8
[M+CH3COO]-	225.14962	176.2
[M+Na-2H]-	187.11044	143.8
[M]+	166.13522	129.8
[M]-	166.13632	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe