CID 3080360

Propanimidamide, 3-((2-(phosphonothio)ethyl)amino)-, hydrate (2:1)

Structural Information

Molecular Formula

C₅H₁₄N₃O₃PS

SMILES

C(CNCCSP(=O)(O)O)C(=N)N

InChI

InChI=1S/C5H14N3O3PS/c6-5(7)1-2-8-3-4-13-12(9,10)11/h8H,1-4H2,(H3,6,7)(H2,9,10,11)

InChIKey

BQZHDIWPSLDWQZ-UHFFFAOYSA-N

Compound name

2-[(3-amino-3-iminopropyl)amino]ethylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 227.04935 Da
Monoisotopic Mass: -4.9
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]+	228.05663	146.5
[M+Na]+	250.03857	150.0
[M-H]-	226.04207	141.8
[M+NH4]+	245.08317	162.4
[M+K]+	266.01251	147.3
[M+H-H2O]+	210.04661	138.0
[M+HCOO]-	272.04755	168.0
[M+CH3COO]-	286.06320	190.0
[M+Na-2H]-	248.02402	146.2
[M]+	227.04880	144.7
[M]-	227.04990	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe