CID 15650

3-methylcyclopentanone

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

CC1CCC(=O)C1

InChI

InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3

InChIKey

AOKRXIIIYJGNNU-UHFFFAOYSA-N

Compound name

3-methylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 19
References: 4299
Patents: 98.073166 Da
Monoisotopic Mass: 0.8
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]+	99.080442	117.8
[M+Na]+	121.06238	125.6
[M-H]-	97.065890	121.5
[M+NH4]+	116.10699	143.1
[M+K]+	137.03632	125.1
[M+H-H2O]+	81.070426	113.5
[M+HCOO]-	143.07137	141.6
[M+CH3COO]-	157.08702	165.4
[M+Na-2H]-	119.04783	122.8
[M]+	98.072617	115.6
[M]-	98.073715	115.6

Literature stripe

literature stripe

Patent stripe

patents stripe