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: 873
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	157.7
[M+Na]+	283.05282	164.2
[M-H]-	259.05632	159.9
[M+NH4]+	278.09742	175.5
[M+K]+	299.02676	162.0
[M+H-H2O]+	243.06086	148.8
[M+HCOO]-	305.06180	181.2
[M+CH3COO]-	319.07745	193.7
[M+Na-2H]-	281.03827	158.8
[M]+	260.06305	164.7
[M]-	260.06415	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe