CID 8119

Hexamethyleneimine

Structural Information

Molecular Formula

C₆H₁₃N

SMILES

C1CCCNCC1

InChI

InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2

InChIKey

ZSIQJIWKELUFRJ-UHFFFAOYSA-N

Compound name

azepane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 58
References: 107666
Patents: 99.1048 Da
Monoisotopic Mass: 1.2
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]+	100.11208	116.6
[M+Na]+	122.09402	118.8
[M-H]-	98.097524	117.4
[M+NH4]+	117.13862	135.7
[M+K]+	138.06796	121.6
[M+H-H2O]+	82.102060	110.9
[M+HCOO]-	144.10300	134.2
[M+CH3COO]-	158.11865	165.3
[M+Na-2H]-	120.07947	123.3
[M]+	99.104251	106.5
[M]-	99.105349	106.5

Literature stripe

literature stripe

Patent stripe

patents stripe