CID 140112

Schembl317737

Structural Information

Molecular Formula

C₈H₁₂

SMILES

CC=C1CCCC=C1

InChI

InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2,4,6H,3,5,7H2,1H3

InChIKey

HCKKIWXIMBMLCD-UHFFFAOYSA-N

Compound name

3-ethylidenecyclohexene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 226
Patents: 108.0939 Da
Monoisotopic Mass: 2.6
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]+	109.101176	121.5
[M+Na]+	131.083118	127.6
[M-H]-	107.086624	124.7
[M+NH4]+	126.127723	144.4
[M+K]+	147.057058	126.1
[M+H-H2O]+	91.091160	116.6
[M+HCOO]-	153.092101	143.8
[M+CH3COO]-	167.107751	167.6
[M+Na-2H]-	129.068566	128.5
[M]+	108.09335142	117.4
[M]-	108.09444858	117.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe