CID 12585765

1-cycloheptylpropan-1-one

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CCC(=O)C1CCCCCC1

InChI

InChI=1S/C10H18O/c1-2-10(11)9-7-5-3-4-6-8-9/h9H,2-8H2,1H3

InChIKey

JHUZWGXYYXQYDZ-UHFFFAOYSA-N

Compound name

1-cycloheptylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 154.13577 Da
Monoisotopic Mass: 3.0
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	130.0
[M+Na]+	177.124988	132.0
[M-H]-	153.128494	133.5
[M+NH4]+	172.169593	149.3
[M+K]+	193.098928	135.2
[M+H-H2O]+	137.133030	125.5
[M+HCOO]-	199.133971	148.6
[M+CH3COO]-	213.149621	179.6
[M+Na-2H]-	175.110436	133.5
[M]+	154.13522142	123.2
[M]-	154.13631858	123.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe