CID 30800

Edemo

Structural Information

Molecular Formula

C₉H₂₂NO₂PS

SMILES

CCN(CC)CCSP(=O)(C)OCC

InChI

InChI=1S/C9H22NO2PS/c1-5-10(6-2)8-9-14-13(4,11)12-7-3/h5-9H2,1-4H3

InChIKey

BKWMHKJLXIRTAI-UHFFFAOYSA-N

Compound name

2-[ethoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 239.11089 Da
Monoisotopic Mass: 1.2
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]+	240.11817	156.4
[M+Na]+	262.10011	161.6
[M-H]-	238.10361	156.6
[M+NH4]+	257.14471	175.7
[M+K]+	278.07405	161.3
[M+H-H2O]+	222.10815	148.0
[M+HCOO]-	284.10909	179.8
[M+CH3COO]-	298.12474	198.8
[M+Na-2H]-	260.08556	155.5
[M]+	239.11034	164.4
[M]-	239.11144	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe