CID 422125

1-isocyanohexane

Structural Information

Molecular Formula

C₇H₁₃N

SMILES

CCCCCC[N+]#[C-]

InChI

InChI=1S/C7H13N/c1-3-4-5-6-7-8-2/h3-7H2,1H3

InChIKey

AWJCOFYWVBNFET-UHFFFAOYSA-N

Compound name

1-isocyanohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 166
Patents: 111.1048 Da
Monoisotopic Mass: 2.2
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]+	112.112076	126.9
[M+Na]+	134.094018	135.6
[M-H]-	110.097524	126.6
[M+NH4]+	129.138623	147.0
[M+K]+	150.067958	130.0
[M+H-H2O]+	94.102060	120.9
[M+HCOO]-	156.103001	146.3
[M+CH3COO]-	170.118651	176.6
[M+Na-2H]-	132.079466	134.1
[M]+	111.10425142	120.5
[M]-	111.10534858	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe