CID 17425

Phorate sulfone

Structural Information

Molecular Formula

C₇H₁₇O₄PS₃

SMILES

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

InChI

InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3

InChIKey

YVPSNUIHHFTTRL-UHFFFAOYSA-N

Compound name

diethoxy-(ethylsulfonylmethylsulfanyl)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 57
Patents: 292.00266 Da
Monoisotopic Mass: 3.7
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]+	293.009936	159.4
[M+Na]+	314.991878	165.1
[M-H]-	290.995384	157.2
[M+NH4]+	310.036483	175.1
[M+K]+	330.965818	160.2
[M+H-H2O]+	274.999920	150.6
[M+HCOO]-	337.000861	170.0
[M+CH3COO]-	351.016511	197.1
[M+Na-2H]-	312.977326	158.4
[M]+	292.00211142	165.4
[M]-	292.00320858	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe