CID 11768526

6-heptynenitrile

Structural Information

Molecular Formula

SMILES

C#CCCCCC#N

InChI

InChI=1S/C7H9N/c1-2-3-4-5-6-7-8/h1H,3-6H2

InChIKey

BIGRRVLEKCQFHS-UHFFFAOYSA-N

Compound name

hept-6-ynenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 107.0735 Da
Monoisotopic Mass: 1.4
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]+	108.080776	133.4
[M+Na]+	130.062718	143.0
[M-H]-	106.066224	135.2
[M+NH4]+	125.107323	148.8
[M+K]+	146.036658	141.0
[M+H-H2O]+	90.070760	120.2
[M+HCOO]-	152.071701	145.2
[M+CH3COO]-	166.087351	204.0
[M+Na-2H]-	128.048166	137.3
[M]+	107.07295142	126.3
[M]-	107.07404858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe