CID 137727

2,4-hexadiyne

Structural Information

Molecular Formula

C₆H₆

SMILES

CC#CC#CC

InChI

InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3

InChIKey

PCTCNWZFDASPLA-UHFFFAOYSA-N

Compound name

hexa-2,4-diyne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1942
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	128.4
[M+Na]+	101.03617	138.9
[M-H]-	77.039674	129.9
[M+NH4]+	96.080773	144.5
[M+K]+	117.01011	136.3
[M+H-H2O]+	61.044210	116.0
[M+HCOO]-	123.04515	139.0
[M+CH3COO]-	137.06080	197.0
[M+Na-2H]-	99.021616	132.4
[M]+	78.046401	120.5
[M]-	78.047499	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe