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

9
Annotation Hits: 829
References: 67259
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	117.6
[M+Na]+	121.06238	123.4
[M-H]-	97.065890	120.7
[M+NH4]+	116.10699	140.7
[M+K]+	137.03632	123.1
[M+H-H2O]+	81.070426	112.8
[M+HCOO]-	143.07137	139.3
[M+CH3COO]-	157.08702	164.5
[M+Na-2H]-	119.04783	124.6
[M]+	98.072617	112.9
[M]-	98.073715	112.9

Literature stripe

literature stripe

Patent stripe

patents stripe