CID 22100

Stauffer r-3442-s

Structural Information

Molecular Formula

C₇H₁₆NO₄PS₂

SMILES

CCOC(=O)NCCSP(=S)(OC)OC

InChI

InChI=1S/C7H16NO4PS2/c1-4-12-7(9)8-5-6-15-13(14,10-2)11-3/h4-6H2,1-3H3,(H,8,9)

InChIKey

DVJRPESMHBHCED-UHFFFAOYSA-N

Compound name

ethyl N-(2-dimethoxyphosphinothioylsulfanylethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.02585 Da
Monoisotopic Mass: 1.7
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]+	274.03313	155.4
[M+Na]+	296.01507	160.3
[M-H]-	272.01857	153.8
[M+NH4]+	291.05967	172.2
[M+K]+	311.98901	158.1
[M+H-H2O]+	256.02311	146.5
[M+HCOO]-	318.02405	172.9
[M+CH3COO]-	332.03970	196.3
[M+Na-2H]-	294.00052	154.0
[M]+	273.02530	162.6
[M]-	273.02640	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe