CID 106753

3-methyl-5-propylcyclohexanone

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CCCC1CC(CC(=O)C1)C

InChI

InChI=1S/C10H18O/c1-3-4-9-5-8(2)6-10(11)7-9/h8-9H,3-7H2,1-2H3

InChIKey

KGGLFLCEXPARDQ-UHFFFAOYSA-N

Compound name

3-methyl-5-propylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 77
Patents: 154.13577 Da
Monoisotopic Mass: 2.9
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]+	155.143046	134.5
[M+Na]+	177.124988	140.6
[M-H]-	153.128494	137.7
[M+NH4]+	172.169593	156.0
[M+K]+	193.098928	139.2
[M+H-H2O]+	137.133030	129.5
[M+HCOO]-	199.133971	154.8
[M+CH3COO]-	213.149621	178.9
[M+Na-2H]-	175.110436	138.0
[M]+	154.13522142	132.0
[M]-	154.13631858	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe