CID 79397

5401-14-9

Structural Information

Molecular Formula

C₁₃H₁₀NO₃PS

SMILES

C1=CC=C(C=C1)OP(=O)(N=C=S)OC2=CC=CC=C2

InChI

InChI=1S/C13H10NO3PS/c15-18(14-11-19,16-12-7-3-1-4-8-12)17-13-9-5-2-6-10-13/h1-10H

InChIKey

QYGWFFSAYBRMHH-UHFFFAOYSA-N

Compound name

[isothiocyanato(phenoxy)phosphoryl]oxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 50
Patents: 291.0119 Da
Monoisotopic Mass: 4.8
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]+	292.01918	161.0
[M+Na]+	314.00112	168.1
[M-H]-	290.00462	167.9
[M+NH4]+	309.04572	177.3
[M+K]+	329.97506	164.6
[M+H-H2O]+	274.00916	150.6
[M+HCOO]-	336.01010	188.2
[M+CH3COO]-	350.02575	200.4
[M+Na-2H]-	311.98657	164.6
[M]+	291.01135	165.3
[M]-	291.01245	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe