CID 16774

Prothoate

Structural Information

Molecular Formula

C₉H₂₀NO₃PS₂

SMILES

CCOP(=S)(OCC)SCC(=O)NC(C)C

InChI

InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)

InChIKey

QTXHFDHVLBDJIO-UHFFFAOYSA-N

Compound name

2-diethoxyphosphinothioylsulfanyl-N-propan-2-ylacetamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1
References: 12298
Patents: 285.06223 Da
Monoisotopic Mass: 2.5
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]+	286.069506	161.2
[M+Na]+	308.051448	165.1
[M-H]-	284.054954	159.3
[M+NH4]+	303.096053	177.5
[M+K]+	324.025388	162.5
[M+H-H2O]+	268.059490	152.2
[M+HCOO]-	330.060431	176.7
[M+CH3COO]-	344.076081	201.6
[M+Na-2H]-	306.036896	157.6
[M]+	285.06168142	167.2
[M]-	285.06277858	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe