CID 25834

Kitazin

Structural Information

Molecular Formula

C₁₁H₁₇O₃PS

SMILES

CCOP(=O)(OCC)SCC1=CC=CC=C1

InChI

InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChIKey

XFMJUIKWKVJNDY-UHFFFAOYSA-N

Compound name

diethoxyphosphorylsulfanylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 768
Patents: 260.0636 Da
Monoisotopic Mass: 2.1
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]+	261.07088	156.8
[M+Na]+	283.05282	167.2
[M+NH4]+	278.09742	164.2
[M+K]+	299.02676	159.5
[M-H]-	259.05632	157.5
[M+Na-2H]-	281.03827	161.8
[M]+	260.06305	158.8
[M]-	260.06415	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe