CID 16775

Schembl5934058

Structural Information

Molecular Formula

C₈H₁₈NO₄PS₂

SMILES

CNC(=O)CCSCCSP(=O)(OC)OC

InChI

InChI=1S/C8H18NO4PS2/c1-9-8(10)4-5-15-6-7-16-14(11,12-2)13-3/h4-7H2,1-3H3,(H,9,10)

InChIKey

CUJJSLYROAWARJ-UHFFFAOYSA-N

Compound name

3-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 287.04147 Da
Monoisotopic Mass: -0.1
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]+	288.048746	159.6
[M+Na]+	310.030688	163.9
[M-H]-	286.034194	157.7
[M+NH4]+	305.075293	175.7
[M+K]+	326.004628	161.5
[M+H-H2O]+	270.038730	150.5
[M+HCOO]-	332.039671	176.8
[M+CH3COO]-	346.055321	199.9
[M+Na-2H]-	308.016136	157.7
[M]+	287.04092142	167.1
[M]-	287.04201858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe