CID 20977

1-hexylbiguanide hydrochloride

Structural Information

Molecular Formula

C₈H₁₉N₅

SMILES

CCCCCCN=C(N)N=C(N)N

InChI

InChI=1S/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)

InChIKey

VAZJLPXFVQHDFB-UHFFFAOYSA-N

Compound name

1-(diaminomethylidene)-2-hexylguanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 581
References: 23378
Patents: 185.16405 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]+	186.171326	144.7
[M+Na]+	208.153268	148.0
[M-H]-	184.156774	146.0
[M+NH4]+	203.197873	163.4
[M+K]+	224.127208	148.0
[M+H-H2O]+	168.161310	137.1
[M+HCOO]-	230.162251	172.3
[M+CH3COO]-	244.177901	199.5
[M+Na-2H]-	206.138716	147.1
[M]+	185.16350142	140.4
[M]-	185.16459858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe