CID 100160

Nsc350191

Structural Information

Molecular Formula

C₄H₁₃N₂O₃PS

SMILES

C(CN)C(CSP(=O)(O)O)N

InChI

InChI=1S/C4H13N2O3PS/c5-2-1-4(6)3-11-10(7,8)9/h4H,1-3,5-6H2,(H2,7,8,9)

InChIKey

QTWNQBJSYNDNGQ-UHFFFAOYSA-N

Compound name

2,4-diaminobutylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 200.03845 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]+	201.04573	141.6
[M+Na]+	223.02767	146.2
[M-H]-	199.03117	136.6
[M+NH4]+	218.07227	158.8
[M+K]+	239.00161	143.9
[M+H-H2O]+	183.03571	133.7
[M+HCOO]-	245.03665	161.7
[M+CH3COO]-	259.05230	181.9
[M+Na-2H]-	221.01312	140.1
[M]+	200.03790	140.0
[M]-	200.03900	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe