CID 205071

17313-31-4

Structural Information

Molecular Formula

C₁₅H₁₄NO₂PS

SMILES

CCOP(=S)(C1=CC=CC=C1)OC2=CC=CC=C2C#N

InChI

InChI=1S/C15H14NO2PS/c1-2-17-19(20,14-9-4-3-5-10-14)18-15-11-7-6-8-13(15)12-16/h3-11H,2H2,1H3

InChIKey

JRBNVSUWXMKKRT-UHFFFAOYSA-N

Compound name

2-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 303.04828 Da
Monoisotopic Mass: 4.3
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]+	304.05556	170.1
[M+Na]+	326.03750	179.9
[M-H]-	302.04100	175.1
[M+NH4]+	321.08210	184.5
[M+K]+	342.01144	174.6
[M+H-H2O]+	286.04554	154.4
[M+HCOO]-	348.04648	189.8
[M+CH3COO]-	362.06213	211.7
[M+Na-2H]-	324.02295	170.8
[M]+	303.04773	169.0
[M]-	303.04883	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe