CID 17426

Phoratoxon sulfoxide

Structural Information

Molecular Formula

C₇H₁₇O₄PS₂

SMILES

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

InChI

InChI=1S/C7H17O4PS2/c1-4-10-12(8,11-5-2)13-7-14(9)6-3/h4-7H2,1-3H3

InChIKey

RCRHKXGEYNVPDK-UHFFFAOYSA-N

Compound name

1-[ethoxy(ethylsulfinylmethylsulfanyl)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5
Patents: 260.03058 Da
Monoisotopic Mass: 1.8
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]+	261.03786	152.2
[M+Na]+	283.01980	158.0
[M-H]-	259.02330	150.9
[M+NH4]+	278.06440	169.9
[M+K]+	298.99374	156.1
[M+H-H2O]+	243.02784	144.0
[M+HCOO]-	305.02878	169.0
[M+CH3COO]-	319.04443	193.0
[M+Na-2H]-	281.00525	150.2
[M]+	260.03003	160.6
[M]-	260.03113	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe