CID 17769

2-octyne

Structural Information

Molecular Formula

C₈H₁₄

SMILES

CCCCCC#CC

InChI

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

InChIKey

QCQALVMFTWRCFI-UHFFFAOYSA-N

Compound name

oct-2-yne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 5260
Patents: 110.10955 Da
Monoisotopic Mass: 3.5
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	121.9
[M+Na]+	133.098768	131.1
[M-H]-	109.102274	121.7
[M+NH4]+	128.143373	142.8
[M+K]+	149.072708	129.2
[M+H-H2O]+	93.106810	111.8
[M+HCOO]-	155.107751	139.8
[M+CH3COO]-	169.123401	180.4
[M+Na-2H]-	131.084216	127.9
[M]+	110.10900142	118.1
[M]-	110.11009858	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe