CID 541551

N(1)-aminopropylagmatine(3+)

Structural Information

Molecular Formula

C₈H₂₁N₅

SMILES

C(CCN=C(N)N)CNCCCN

InChI

InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)

InChIKey

XYCUJKFFVBCJEF-UHFFFAOYSA-N

Compound name

2-[4-(3-aminopropylamino)butyl]guanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 27
Patents: 187.1797 Da
Monoisotopic Mass: -1.6
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]+	188.18698	143.0
[M+Na]+	210.16892	145.6
[M-H]-	186.17242	142.6
[M+NH4]+	205.21352	160.8
[M+K]+	226.14286	144.8
[M+H-H2O]+	170.17696	135.4
[M+HCOO]-	232.17790	169.8
[M+CH3COO]-	246.19355	198.5
[M+Na-2H]-	208.15437	146.3
[M]+	187.17915	138.3
[M]-	187.18025	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe