CID 78800

Phosfolan-methyl

Structural Information

Molecular Formula

C₅H₁₀NO₃PS₂

SMILES

COP(=O)(N=C1SCCS1)OC

InChI

InChI=1S/C5H10NO3PS2/c1-8-10(7,9-2)6-5-11-3-4-12-5/h3-4H2,1-2H3

InChIKey

CWXVDJFKMQCYFG-UHFFFAOYSA-N

Compound name

N-dimethoxyphosphoryl-1,3-dithiolan-2-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 588
Patents: 226.98398 Da
Monoisotopic Mass: 1.1
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]+	227.99126	141.8
[M+Na]+	249.97320	148.6
[M-H]-	225.97670	145.2
[M+NH4]+	245.01780	163.0
[M+K]+	265.94714	147.5
[M+H-H2O]+	209.98124	133.8
[M+HCOO]-	271.98218	162.3
[M+CH3COO]-	285.99783	187.1
[M+Na-2H]-	247.95865	141.4
[M]+	226.98343	145.5
[M]-	226.98453	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe