CID 117689

Spherophysine

Structural Information

Molecular Formula

C₁₀H₂₂N₄

SMILES

CC(=CCN(CCCCN)C(=N)N)C

InChI

InChI=1S/C10H22N4/c1-9(2)5-8-14(10(12)13)7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13)

InChIKey

BNYZYAWCGAEIKT-UHFFFAOYSA-N

Compound name

1-(4-aminobutyl)-1-(3-methylbut-2-enyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 198.18445 Da
Monoisotopic Mass: 0.5
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]+	199.191726	152.4
[M+Na]+	221.173668	155.0
[M-H]-	197.177174	152.4
[M+NH4]+	216.218273	170.4
[M+K]+	237.147608	154.2
[M+H-H2O]+	181.181710	145.3
[M+HCOO]-	243.182651	176.4
[M+CH3COO]-	257.198301	199.9
[M+Na-2H]-	219.159116	152.5
[M]+	198.18390142	148.1
[M]-	198.18499858	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe