CID 78853

5175-87-1

Structural Information

Molecular Formula

C₆H₁₂NO₂PS₃

SMILES

COP(=S)(N=C1SCCCS1)OC

InChI

InChI=1S/C6H12NO2PS3/c1-8-10(11,9-2)7-6-12-4-3-5-13-6/h3-5H2,1-2H3

InChIKey

NLPUKQAMTATOSN-UHFFFAOYSA-N

Compound name

N-dimethoxyphosphinothioyl-1,3-dithian-2-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.97678 Da
Monoisotopic Mass: 3.2
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]+	257.98406	145.9
[M+Na]+	279.96600	150.7
[M-H]-	255.96950	147.6
[M+NH4]+	275.01060	163.4
[M+K]+	295.93994	146.5
[M+H-H2O]+	239.97404	136.9
[M+HCOO]-	301.97498	157.8
[M+CH3COO]-	315.99063	193.9
[M+Na-2H]-	277.95145	145.2
[M]+	256.97623	145.1
[M]-	256.97733	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.