CID 4793

Phosalone

Structural Information

Molecular Formula

C₁₂H₁₅ClNO₄PS₂

SMILES

CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O

InChI

InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

InChIKey

IOUNQDKNJZEDEP-UHFFFAOYSA-N

Compound name

6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 134
References: 35399
Patents: 366.98688 Da
Monoisotopic Mass: 4.4
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]+	367.994156	173.0
[M+Na]+	389.976098	184.4
[M-H]-	365.979604	177.1
[M+NH4]+	385.020703	188.8
[M+K]+	405.950038	180.4
[M+H-H2O]+	349.984140	166.0
[M+HCOO]-	411.985081	187.1
[M+CH3COO]-	426.000731	209.1
[M+Na-2H]-	387.961546	173.0
[M]+	366.98633142	186.0
[M]-	366.98742858	186.0

Literature stripe

literature stripe

Patent stripe

patents stripe