CID 58525394

Spiro[5.5]undecane-3-carbaldehyde

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

C1CCC2(CC1)CCC(CC2)C=O

InChI

InChI=1S/C12H20O/c13-10-11-4-8-12(9-5-11)6-2-1-3-7-12/h10-11H,1-9H2

InChIKey

IMXNDGKDOMFUFR-UHFFFAOYSA-N

Compound name

spiro[5.5]undecane-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 180.15141 Da
Monoisotopic Mass: 3.9
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]+	181.158686	143.3
[M+Na]+	203.140628	146.4
[M-H]-	179.144134	147.4
[M+NH4]+	198.185233	164.9
[M+K]+	219.114568	144.2
[M+H-H2O]+	163.148670	137.1
[M+HCOO]-	225.149611	160.0
[M+CH3COO]-	239.165261	179.3
[M+Na-2H]-	201.126076	147.8
[M]+	180.15086142	134.7
[M]-	180.15195858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe