CID 77322

Cyanthoate

Structural Information

Molecular Formula

C₁₀H₁₉N₂O₄PS

SMILES

CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N

InChI

InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)

InChIKey

TWDJIKFUVRYBJF-UHFFFAOYSA-N

Compound name

N-(2-cyanopropan-2-yl)-2-diethoxyphosphorylsulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7969
Patents: 294.08032 Da
Monoisotopic Mass: 0.4
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]+	295.08760	165.0
[M+Na]+	317.06954	171.2
[M-H]-	293.07304	164.9
[M+NH4]+	312.11414	179.6
[M+K]+	333.04348	171.9
[M+H-H2O]+	277.07758	150.9
[M+HCOO]-	339.07852	182.5
[M+CH3COO]-	353.09417	213.1
[M+Na-2H]-	315.05499	165.7
[M]+	294.07977	167.1
[M]-	294.08087	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe