CID 84849

3-octyne

Structural Information

Molecular Formula

C₈H₁₄

SMILES

CCCCC#CCC

InChI

InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3

InChIKey

UDEISTCPVNLKRJ-UHFFFAOYSA-N

Compound name

oct-3-yne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4289
Patents: 110.10955 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]+	111.116826	122.2
[M+Na]+	133.098768	131.4
[M-H]-	109.102274	122.0
[M+NH4]+	128.143373	143.2
[M+K]+	149.072708	129.6
[M+H-H2O]+	93.106810	112.2
[M+HCOO]-	155.107751	140.1
[M+CH3COO]-	169.123401	179.8
[M+Na-2H]-	131.084216	128.2
[M]+	110.10900142	118.4
[M]-	110.11009858	118.4

Literature stripe

literature stripe

Patent stripe

patents stripe