CID 9997

1,3-butadiyne

Structural Information

Molecular Formula

C₄H₂

SMILES

C#CC#C

InChI

InChI=1S/C4H2/c1-3-4-2/h1-2H

InChIKey

LLCSWKVOHICRDD-UHFFFAOYSA-N

Compound name

buta-1,3-diyne

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 527
References: 16071
Patents: 50.01565 Da
Monoisotopic Mass: 0.8
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]+	51.022926	136.9
[M+Na]+	73.004868	146.0
[M+NH4]+	68.049473	138.5
[M+K]+	88.978808	136.2
[M-H]-	49.008374	125.5
[M+Na-2H]-	70.990316	136.3
[M]+	50.015101	133.8
[M]-	50.016199	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe