CID 17427

Phoratoxon sulfone

Structural Information

Molecular Formula

C₇H₁₇O₅PS₂

SMILES

CCOP(=O)(OCC)SCS(=O)(=O)CC

InChI

InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3

InChIKey

IIMUEPCADBPEMF-UHFFFAOYSA-N

Compound name

1-[ethoxy(ethylsulfonylmethylsulfanyl)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 73
Patents: 276.0255 Da
Monoisotopic Mass: 2.0
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]+	277.03278	156.5
[M+Na]+	299.01472	162.9
[M-H]-	275.01822	155.2
[M+NH4]+	294.05932	173.5
[M+K]+	314.98866	160.7
[M+H-H2O]+	259.02276	148.4
[M+HCOO]-	321.02370	173.3
[M+CH3COO]-	335.03935	193.7
[M+Na-2H]-	297.00017	157.0
[M]+	276.02495	165.6
[M]-	276.02605	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe