CID 64963

Cyclen

Structural Information

Molecular Formula

C₈H₂₀N₄

SMILES

C1CNCCNCCNCCN1

InChI

InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2

InChIKey

QBPPRVHXOZRESW-UHFFFAOYSA-N

Compound name

1,4,7,10-tetrazacyclododecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 405
References: 15326
Patents: 172.1688 Da
Monoisotopic Mass: -2.4
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]+	173.176076	144.4
[M+Na]+	195.158018	145.4
[M-H]-	171.161524	133.2
[M+NH4]+	190.202623	152.7
[M+K]+	211.131958	141.9
[M+H-H2O]+	155.166060	138.6
[M+HCOO]-	217.167001	150.8
[M+CH3COO]-	231.182651	149.7
[M+Na-2H]-	193.143466	147.1
[M]+	172.16825142	125.7
[M]-	172.16934858	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe