CID 139121

10264-55-8

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCC1CCC(=O)C1

InChI

InChI=1S/C7H12O/c1-2-6-3-4-7(8)5-6/h6H,2-5H2,1H3

InChIKey

XERALSLWOPMNRJ-UHFFFAOYSA-N

Compound name

3-ethylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 419
Patents: 112.08881 Da
Monoisotopic Mass: 1.4
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]+	113.09609	122.6
[M+Na]+	135.07803	129.9
[M-H]-	111.08153	126.0
[M+NH4]+	130.12263	147.2
[M+K]+	151.05197	129.1
[M+H-H2O]+	95.086070	118.0
[M+HCOO]-	157.08701	146.0
[M+CH3COO]-	171.10266	168.5
[M+Na-2H]-	133.06348	127.0
[M]+	112.08826	120.6
[M]-	112.08936	120.6

Literature stripe

literature stripe

Patent stripe

patents stripe