CID 18621

Caswell no. 370

Structural Information

Molecular Formula

C₉H₁₃O₄PS

SMILES

COP(=O)(OC)OC1=CC=C(C=C1)SC

InChI

InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3

InChIKey

BUDNNLHZOCBLAU-UHFFFAOYSA-N

Compound name

dimethyl (4-methylsulfanylphenyl) phosphate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 85
Patents: 248.02722 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]+	249.03450	151.2
[M+Na]+	271.01644	161.9
[M+NH4]+	266.06104	158.4
[M+K]+	286.99038	155.4
[M-H]-	247.01994	151.5
[M+Na-2H]-	269.00189	156.0
[M]+	248.02667	153.2
[M]-	248.02777	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe