CID 3518

Guanethidine

Structural Information

Molecular Formula

C₁₀H₂₂N₄

SMILES

C1CCCN(CCC1)CCN=C(N)N

InChI

InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)

InChIKey

ACGDKVXYNVEAGU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4091
References: 13192
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	148.2
[M+Na]+	221.173668	151.1
[M-H]-	197.177174	149.2
[M+NH4]+	216.218273	156.0
[M+K]+	237.147608	151.7
[M+H-H2O]+	181.181710	143.9
[M+HCOO]-	243.182651	157.7
[M+CH3COO]-	257.198301	226.5
[M+Na-2H]-	219.159116	148.1
[M]+	198.18390142	144.7
[M]-	198.18499858	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe