CID 58406

1-heptylbiguanide hydrochloride

Structural Information

Molecular Formula

C₉H₂₁N₅

SMILES

CCCCCCCN=C(N)N=C(N)N

InChI

InChI=1S/C9H21N5/c1-2-3-4-5-6-7-13-9(12)14-8(10)11/h2-7H2,1H3,(H6,10,11,12,13,14)

InChIKey

SPZSHRCACHVFJR-UHFFFAOYSA-N

Compound name

1-(diaminomethylidene)-2-heptylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 199.1797 Da
Monoisotopic Mass: 1.0
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]+	200.18698	149.1
[M+Na]+	222.16892	152.0
[M-H]-	198.17242	150.1
[M+NH4]+	217.21352	167.2
[M+K]+	238.14286	151.7
[M+H-H2O]+	182.17696	141.3
[M+HCOO]-	244.17790	176.3
[M+CH3COO]-	258.19355	202.5
[M+Na-2H]-	220.15437	150.9
[M]+	199.17915	145.2
[M]-	199.18025	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe