CID 21873

Cyclohexylallene

Structural Information

Molecular Formula

C₉H₁₄

SMILES

C=C=CC1CCCCC1

InChI

InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h6,9H,1,3-5,7-8H2

InChIKey

CQHBBSICMXUMIB-UHFFFAOYSA-N

Compound name

propa-1,2-dienylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 113
Patents: 122.10955 Da
Monoisotopic Mass: 3.2
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]+	123.116826	126.9
[M+Na]+	145.098768	131.8
[M-H]-	121.102274	129.5
[M+NH4]+	140.143373	149.0
[M+K]+	161.072708	129.6
[M+H-H2O]+	105.106810	121.8
[M+HCOO]-	167.107751	147.5
[M+CH3COO]-	181.123401	170.1
[M+Na-2H]-	143.084216	132.3
[M]+	122.10900142	121.0
[M]-	122.11009858	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe