CID 549335

Cyclohept-4-en-1-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1CC(=O)CCC=C1

InChI

InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h1-2H,3-6H2

InChIKey

XHRNQDMNINGCES-UHFFFAOYSA-N

Compound name

cyclohept-4-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 466
Patents: 110.073166 Da
Monoisotopic Mass: 1.1
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]+	111.080442	115.3
[M+Na]+	133.062384	119.7
[M-H]-	109.065890	119.6
[M+NH4]+	128.106989	136.3
[M+K]+	149.036324	123.1
[M+H-H2O]+	93.070426	111.3
[M+HCOO]-	155.071367	137.2
[M+CH3COO]-	169.087017	169.9
[M+Na-2H]-	131.047832	122.5
[M]+	110.07261742	109.4
[M]-	110.07371458	109.4

Literature stripe

literature stripe

Patent stripe

patents stripe