CID 87937

19133-28-9

Structural Information

Molecular Formula

C₁₁H₁₃ClNO₂PS

SMILES

CCP(=S)(OCCCl)OC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H13ClNO2PS/c1-2-16(17,14-8-7-12)15-11-5-3-10(9-13)4-6-11/h3-6H,2,7-8H2,1H3

InChIKey

VXDNZMSWMZZCTD-UHFFFAOYSA-N

Compound name

4-[2-chloroethoxy(ethyl)phosphinothioyl]oxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 289.0093 Da
Monoisotopic Mass: 3.7
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]+	290.01658	158.5
[M+Na]+	311.99852	169.2
[M-H]-	288.00202	161.8
[M+NH4]+	307.04312	175.0
[M+K]+	327.97246	164.6
[M+H-H2O]+	272.00656	145.3
[M+HCOO]-	334.00750	174.4
[M+CH3COO]-	348.02315	208.2
[M+Na-2H]-	309.98397	159.3
[M]+	289.00875	160.9
[M]-	289.00985	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe