CID 21871

2-octynenitrile

Structural Information

Molecular Formula

C₈H₁₁N

SMILES

CCCCCC#CC#N

InChI

InChI=1S/C8H11N/c1-2-3-4-5-6-7-8-9/h2-5H2,1H3

InChIKey

QXXNZPGFAYCFIN-UHFFFAOYSA-N

Compound name

oct-2-ynenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 170
Patents: 121.08915 Da
Monoisotopic Mass: 3.0
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]+	122.09643	136.4
[M+Na]+	144.07837	145.8
[M-H]-	120.08187	138.2
[M+NH4]+	139.12297	151.5
[M+K]+	160.05231	143.6
[M+H-H2O]+	104.08641	123.1
[M+HCOO]-	166.08735	148.0
[M+CH3COO]-	180.10300	205.5
[M+Na-2H]-	142.06382	140.0
[M]+	121.08860	129.5
[M]-	121.08970	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe