CID 10400

Cycloheptanone

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

C1CCCC(=O)CC1

InChI

InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2

InChIKey

CGZZMOTZOONQIA-UHFFFAOYSA-N

Compound name

cycloheptanone

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 44
References: 19530
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	120.2
[M+Na]+	135.07803	129.3
[M+NH4]+	130.12263	128.8
[M+K]+	151.05197	125.0
[M-H]-	111.08153	122.0
[M+Na-2H]-	133.06348	126.2
[M]+	112.08826	121.9
[M]-	112.08936	121.9

Literature stripe

literature stripe

Patent stripe

patents stripe