CID 107366

5063-03-6

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

CC(=O)C1CC2CC1C=C2

InChI

InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3

InChIKey

NIMLCWCLVJRPFY-UHFFFAOYSA-N

Compound name

1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1704
Patents: 136.08882 Da
Monoisotopic Mass: 1.3
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]+	137.09610	128.8
[M+Na]+	159.07804	138.3
[M+NH4]+	154.12264	138.7
[M+K]+	175.05198	136.0
[M-H]-	135.08154	129.4
[M+Na-2H]-	157.06349	131.2
[M]+	136.08827	130.1
[M]-	136.08937	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe