CID 3083613

Capillene

Structural Information

Molecular Formula

C₁₂H₁₀

SMILES

CC#CC#CCC1=CC=CC=C1

InChI

InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3

InChIKey

WXQYRBLGGSLJHA-UHFFFAOYSA-N

Compound name

hexa-2,4-diynylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 195
Patents: 154.07825 Da
Monoisotopic Mass: 3.4
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]+	155.085526	148.1
[M+Na]+	177.067468	158.7
[M-H]-	153.070974	150.2
[M+NH4]+	172.112073	162.0
[M+K]+	193.041408	152.5
[M+H-H2O]+	137.075510	134.3
[M+HCOO]-	199.076451	158.2
[M+CH3COO]-	213.092101	204.9
[M+Na-2H]-	175.052916	150.8
[M]+	154.07770142	139.5
[M]-	154.07879858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe