CID 58408

Biguanide, 1-octyl-, monohydrochloride

Structural Information

Molecular Formula

C₁₀H₂₃N₅

SMILES

CCCCCCCCN=C(N)N=C(N)N

InChI

InChI=1S/C10H23N5/c1-2-3-4-5-6-7-8-14-10(13)15-9(11)12/h2-8H2,1H3,(H6,11,12,13,14,15)

InChIKey

GGVQUXMNYQSGIN-UHFFFAOYSA-N

Compound name

1-(diaminomethylidene)-2-octylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 213.19534 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]+	214.202616	153.5
[M+Na]+	236.184558	155.9
[M-H]-	212.188064	154.3
[M+NH4]+	231.229163	171.0
[M+K]+	252.158498	155.4
[M+H-H2O]+	196.192600	145.5
[M+HCOO]-	258.193541	180.4
[M+CH3COO]-	272.209191	205.6
[M+Na-2H]-	234.170006	154.8
[M]+	213.19479142	149.9
[M]-	213.19588858	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe