CID 36106

Dietholate

Structural Information

Molecular Formula

C₁₀H₁₅O₃PS

SMILES

CCOP(=S)(OCC)OC1=CC=CC=C1

InChI

InChI=1S/C10H15O3PS/c1-3-11-14(15,12-4-2)13-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChIKey

XXWNKVBJDWSYBN-UHFFFAOYSA-N

Compound name

diethoxy-phenoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 6457
Patents: 246.04796 Da
Monoisotopic Mass: 3.5
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]+	247.055236	153.0
[M+Na]+	269.037178	160.0
[M-H]-	245.040684	155.5
[M+NH4]+	264.081783	171.5
[M+K]+	285.011118	158.1
[M+H-H2O]+	229.045220	144.4
[M+HCOO]-	291.046161	176.9
[M+CH3COO]-	305.061811	190.7
[M+Na-2H]-	267.022626	154.6
[M]+	246.04741142	159.7
[M]-	246.04850858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe