CID 12352

Hexanenitrile

Structural Information

Molecular Formula

C₆H₁₁N

SMILES

CCCCCC#N

InChI

InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3

InChIKey

AILKHAQXUAOOFU-UHFFFAOYSA-N

Compound name

hexanenitrile

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 10097
Patents: 97.08915 Da
Monoisotopic Mass: 1.7
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]+	98.096426	117.1
[M+Na]+	120.078368	126.3
[M-H]-	96.081874	118.2
[M+NH4]+	115.122973	138.5
[M+K]+	136.052308	125.8
[M+H-H2O]+	80.086410	106.5
[M+HCOO]-	142.087351	137.6
[M+CH3COO]-	156.103001	182.2
[M+Na-2H]-	118.063816	124.5
[M]+	97.08860142	113.6
[M]-	97.08969858	113.6

Literature stripe

literature stripe

Patent stripe

patents stripe