CID 200702

Brn 1005798

Structural Information

Molecular Formula

C₈H₁₅N₂O₅PS

SMILES

CCOP(=O)(OCC)SCN1C(=O)OC(=N1)C

InChI

InChI=1S/C8H15N2O5PS/c1-4-13-16(12,14-5-2)17-6-10-8(11)15-7(3)9-10/h4-6H2,1-3H3

InChIKey

BMGRCCNWEFPJON-UHFFFAOYSA-N

Compound name

3-(diethoxyphosphorylsulfanylmethyl)-5-methyl-1,3,4-oxadiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.0439 Da
Monoisotopic Mass: 0.5
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]+	283.051176	157.7
[M+Na]+	305.033118	166.9
[M-H]-	281.036624	158.9
[M+NH4]+	300.077723	172.9
[M+K]+	321.007058	167.2
[M+H-H2O]+	265.041160	148.8
[M+HCOO]-	327.042101	180.1
[M+CH3COO]-	341.057751	195.8
[M+Na-2H]-	303.018566	158.0
[M]+	282.04335142	168.3
[M]-	282.04444858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.