CID 61222

Divinylacetylene

Structural Information

Molecular Formula

C₆H₆

SMILES

C=CC#CC=C

InChI

InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2

InChIKey

AUBDSFLQOBEOPX-UHFFFAOYSA-N

Compound name

hexa-1,5-dien-3-yne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1045
Patents: 78.04695 Da
Monoisotopic Mass: 2.2
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]+	79.054226	115.8
[M+Na]+	101.03617	127.4
[M+NH4]+	96.080773	121.0
[M+K]+	117.01011	117.8
[M-H]-	77.039674	108.2
[M+Na-2H]-	99.021616	118.2
[M]+	78.046401	114.3
[M]-	78.047499	114.3

Literature stripe

literature stripe

Patent stripe

patents stripe