CID 19773255

Alpha-allenylagmatine

Structural Information

Molecular Formula

C₈H₁₆N₄

SMILES

C=C=CC(CCCN=C(N)N)N

InChI

InChI=1S/C8H16N4/c1-2-4-7(9)5-3-6-12-8(10)11/h4,7H,1,3,5-6,9H2,(H4,10,11,12)

InChIKey

JCEZJHOHMHDSJO-UHFFFAOYSA-N

Compound name

2-(4-aminohepta-5,6-dienyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 168.1375 Da
Monoisotopic Mass: -1.3
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]+	169.144776	140.9
[M+Na]+	191.126718	144.9
[M-H]-	167.130224	140.8
[M+NH4]+	186.171323	159.8
[M+K]+	207.100658	143.1
[M+H-H2O]+	151.134760	134.2
[M+HCOO]-	213.135701	166.2
[M+CH3COO]-	227.151351	191.5
[M+Na-2H]-	189.112166	142.4
[M]+	168.13695142	134.9
[M]-	168.13804858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe