CID 12547588

71720-43-9

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

CC(=O)C1=CC2CCC1C2

InChI

InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h5,7-8H,2-4H2,1H3

InChIKey

ZBKHUDFVGLNUNL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 136.08882 Da
Monoisotopic Mass: 1.8
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]+	137.096096	130.7
[M+Na]+	159.078038	138.6
[M-H]-	135.081544	133.8
[M+NH4]+	154.122643	157.7
[M+K]+	175.051978	137.0
[M+H-H2O]+	119.086080	126.8
[M+HCOO]-	181.087021	152.8
[M+CH3COO]-	195.102671	174.4
[M+Na-2H]-	157.063486	134.1
[M]+	136.08827142	130.3
[M]-	136.08936858	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe