CID 32044

Brn 2391505

Structural Information

Molecular Formula

C₁₁H₂₂NO₅PS₂

SMILES

CCC(C)(C(=O)O)NC(=O)CSP(=S)(OCC)OCC

InChI

InChI=1S/C11H22NO5PS2/c1-5-11(4,10(14)15)12-9(13)8-20-18(19,16-6-2)17-7-3/h5-8H2,1-4H3,(H,12,13)(H,14,15)

InChIKey

KTXURXGAKPHLAH-UHFFFAOYSA-N

Compound name

2-[(2-diethoxyphosphinothioylsulfanylacetyl)amino]-2-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 343.0677 Da
Monoisotopic Mass: 2.4
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]+	344.074976	175.7
[M+Na]+	366.056918	178.1
[M-H]-	342.060424	171.9
[M+NH4]+	361.101523	188.5
[M+K]+	382.030858	175.1
[M+H-H2O]+	326.064960	166.7
[M+HCOO]-	388.065901	188.4
[M+CH3COO]-	402.081551	208.5
[M+Na-2H]-	364.042366	173.2
[M]+	343.06715142	181.9
[M]-	343.06824858	181.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.