CID 114104

S-(3-aminopropyl) dihydrogen phosphorothioate

Structural Information

Molecular Formula

C₃H₁₀NO₃PS

SMILES

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

InChI

InChI=1S/C3H10NO3PS/c4-2-1-3-9-8(5,6)7/h1-4H2,(H2,5,6,7)

InChIKey

AKGOVJIZHPVYEH-UHFFFAOYSA-N

Compound name

3-aminopropylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 171.0119 Da
Monoisotopic Mass: -4.0
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]+	172.019176	134.0
[M+Na]+	194.001118	140.4
[M-H]-	170.004624	130.0
[M+NH4]+	189.045723	153.3
[M+K]+	209.975058	138.3
[M+H-H2O]+	154.009160	127.0
[M+HCOO]-	216.010101	155.3
[M+CH3COO]-	230.025751	173.4
[M+Na-2H]-	191.986566	134.7
[M]+	171.01135142	134.8
[M]-	171.01244858	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe