CID 573882

Cycloheptanone, 3-butyl-

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

CCCCC1CCCCC(=O)C1

InChI

InChI=1S/C11H20O/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10H,2-9H2,1H3

InChIKey

GFPSZYZCCVSIOE-UHFFFAOYSA-N

Compound name

3-butylcycloheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 168.15141 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]+	169.158686	134.0
[M+Na]+	191.140628	136.6
[M-H]-	167.144134	137.6
[M+NH4]+	186.185233	153.0
[M+K]+	207.114568	139.2
[M+H-H2O]+	151.148670	129.3
[M+HCOO]-	213.149611	153.2
[M+CH3COO]-	227.165261	182.7
[M+Na-2H]-	189.126076	137.5
[M]+	168.15086142	128.4
[M]-	168.15195858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe