CID 79127

Bicyclo[3.3.0]oct-2-ene

Structural Information

Molecular Formula

C₈H₁₂

SMILES

C1CC2CC=CC2C1

InChI

InChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h1,3,7-8H,2,4-6H2

InChIKey

KEHFJHPSOFFXBO-UHFFFAOYSA-N

Compound name

1,2,3,3a,4,6a-hexahydropentalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 541
Patents: 108.0939 Da
Monoisotopic Mass: 2.8
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]+	109.10118	123.4
[M+Na]+	131.08312	130.4
[M-H]-	107.08662	127.5
[M+NH4]+	126.12772	150.6
[M+K]+	147.05706	129.0
[M+H-H2O]+	91.091160	118.8
[M+HCOO]-	153.09210	146.7
[M+CH3COO]-	167.10775	138.0
[M+Na-2H]-	129.06857	128.2
[M]+	108.09335	120.2
[M]-	108.09445	120.2

Literature stripe

literature stripe

Patent stripe

patents stripe