CID 197777

Gemedine

Structural Information

Molecular Formula

C₉H₂₀N₄

SMILES

C1CCCN(CC1)CCN=C(N)N

InChI

InChI=1S/C9H20N4/c10-9(11)12-5-8-13-6-3-1-2-4-7-13/h1-8H2,(H4,10,11,12)

InChIKey

QADKYECOIABVIL-UHFFFAOYSA-N

Compound name

2-[2-(azepan-1-yl)ethyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 184.1688 Da
Monoisotopic Mass: -0.1
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]+	185.176076	140.5
[M+Na]+	207.158018	141.2
[M-H]-	183.161524	143.0
[M+NH4]+	202.202623	156.5
[M+K]+	223.131958	145.0
[M+H-H2O]+	167.166060	131.9
[M+HCOO]-	229.167001	161.0
[M+CH3COO]-	243.182651	191.7
[M+Na-2H]-	205.143466	143.6
[M]+	184.16825142	130.1
[M]-	184.16934858	130.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe