CID 203702

O,o-dimethyl phosphonothionate of thymol

Structural Information

Molecular Formula

C₁₂H₁₉O₃PS

SMILES

CC1=CC(=C(C=C1)C(C)C)OP(=S)(OC)OC

InChI

InChI=1S/C12H19O3PS/c1-9(2)11-7-6-10(3)8-12(11)15-16(17,13-4)14-5/h6-9H,1-5H3

InChIKey

RBHCNTDVBLSWGQ-UHFFFAOYSA-N

Compound name

dimethoxy-(5-methyl-2-propan-2-ylphenoxy)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.07925 Da
Monoisotopic Mass: 4.5
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]+	275.086526	160.1
[M+Na]+	297.068468	167.5
[M-H]-	273.071974	163.0
[M+NH4]+	292.113073	177.9
[M+K]+	313.042408	165.8
[M+H-H2O]+	257.076510	151.7
[M+HCOO]-	319.077451	182.2
[M+CH3COO]-	333.093101	199.8
[M+Na-2H]-	295.053916	158.6
[M]+	274.07870142	167.7
[M]-	274.07979858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.