CID 80054

O-(4-cyanophenyl) o-phenyl methylphosphonothioate

Structural Information

Molecular Formula

C₁₄H₁₂NO₂PS

SMILES

CP(=S)(OC1=CC=CC=C1)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H12NO2PS/c1-18(19,16-13-5-3-2-4-6-13)17-14-9-7-12(11-15)8-10-14/h2-10H,1H3

InChIKey

WVLHBTMVPFIQTG-UHFFFAOYSA-N

Compound name

4-[methyl(phenoxy)phosphinothioyl]oxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 289.03262 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]+	290.039896	166.2
[M+Na]+	312.021838	176.4
[M-H]-	288.025344	171.3
[M+NH4]+	307.066443	181.1
[M+K]+	327.995778	171.3
[M+H-H2O]+	272.029880	150.6
[M+HCOO]-	334.030821	186.1
[M+CH3COO]-	348.046471	209.0
[M+Na-2H]-	310.007286	167.2
[M]+	289.03207142	164.8
[M]-	289.03316858	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe