CID 76487

3070-13-1

Structural Information

Molecular Formula

C₁₁H₁₇O₄PS

SMILES

CCOP(=O)(OCC)OC1=CC=C(C=C1)SC

InChI

InChI=1S/C11H17O4PS/c1-4-13-16(12,14-5-2)15-10-6-8-11(17-3)9-7-10/h6-9H,4-5H2,1-3H3

InChIKey

OVLXYMUBBUYUJA-UHFFFAOYSA-N

Compound name

diethyl (4-methylsulfanylphenyl) phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 276.0585 Da
Monoisotopic Mass: 2.8
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]+	277.06578	159.8
[M+Na]+	299.04772	166.9
[M-H]-	275.05122	162.4
[M+NH4]+	294.09232	177.2
[M+K]+	315.02166	165.4
[M+H-H2O]+	259.05576	151.0
[M+HCOO]-	321.05670	183.5
[M+CH3COO]-	335.07235	196.9
[M+Na-2H]-	297.03317	160.6
[M]+	276.05795	168.6
[M]-	276.05905	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe