CID 75780

Phoratoxon

Structural Information

Molecular Formula

C₇H₁₇O₃PS₂

SMILES

CCOP(=O)(OCC)SCSCC

InChI

InChI=1S/C7H17O3PS2/c1-4-9-11(8,10-5-2)13-7-12-6-3/h4-7H2,1-3H3

InChIKey

FMXFZNGITFNSAG-UHFFFAOYSA-N

Compound name

1-[ethoxy(ethylsulfanylmethylsulfanyl)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 20
Patents: 244.03568 Da
Monoisotopic Mass: 2.1
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]+	245.04296	149.8
[M+Na]+	267.02490	156.0
[M-H]-	243.02840	148.6
[M+NH4]+	262.06950	168.4
[M+K]+	282.99884	153.7
[M+H-H2O]+	227.03294	141.6
[M+HCOO]-	289.03388	167.2
[M+CH3COO]-	303.04953	191.2
[M+Na-2H]-	265.01035	148.3
[M]+	244.03513	158.1
[M]-	244.03623	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe