CID 12757502

80606-49-1

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC(=O)C12CCC(C1)CC2

InChI

InChI=1S/C9H14O/c1-7(10)9-4-2-8(6-9)3-5-9/h8H,2-6H2,1H3

InChIKey

KHFLDFPQRASTFG-UHFFFAOYSA-N

Compound name

1-(1-bicyclo[2.2.1]heptanyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 138.10446 Da
Monoisotopic Mass: 1.7
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]+	139.111736	133.4
[M+Na]+	161.093678	140.3
[M-H]-	137.097184	136.1
[M+NH4]+	156.138283	161.9
[M+K]+	177.067618	138.8
[M+H-H2O]+	121.101720	129.8
[M+HCOO]-	183.102661	154.0
[M+CH3COO]-	197.118311	173.2
[M+Na-2H]-	159.079126	137.5
[M]+	138.10391142	131.4
[M]-	138.10500858	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe