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

8
Annotation Hits: 44
References: 20490
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]+	113.096086	117.1
[M+Na]+	135.078028	120.4
[M-H]-	111.081534	121.0
[M+NH4]+	130.122633	137.9
[M+K]+	151.051968	123.9
[M+H-H2O]+	95.086070	113.0
[M+HCOO]-	157.087011	137.6
[M+CH3COO]-	171.102661	170.2
[M+Na-2H]-	133.063476	123.3
[M]+	112.08826142	109.8
[M]-	112.08935858	109.8

Literature stripe

literature stripe

Patent stripe

patents stripe