CID 146878

1,6-hexamethyleneaminoisocyanate

Structural Information

Molecular Formula

C₇H₁₄N₂O

SMILES

C(CCCN=C=O)CCN

InChI

InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2

InChIKey

WKOZVZPXSAEOMY-UHFFFAOYSA-N

Compound name

6-isocyanatohexan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 142.11061 Da
Monoisotopic Mass: 1.5
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]+	143.117886	131.0
[M+Na]+	165.099828	137.2
[M-H]-	141.103334	132.0
[M+NH4]+	160.144433	152.5
[M+K]+	181.073768	136.4
[M+H-H2O]+	125.107870	125.3
[M+HCOO]-	187.108811	158.0
[M+CH3COO]-	201.124461	181.3
[M+Na-2H]-	163.085276	137.5
[M]+	142.11006142	131.9
[M]-	142.11115858	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe