CID 7967

Cyclohexanone

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

C1CCC(=O)CC1

InChI

InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

Compound name

cyclohexanone

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 828
References: 46247
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	118.8
[M+Na]+	121.06238	130.3
[M+NH4]+	116.10699	128.6
[M+K]+	137.03632	123.9
[M-H]-	97.065890	121.2
[M+Na-2H]-	119.04783	125.2
[M]+	98.072617	121.0
[M]-	98.073715	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe