CID 155650

71432-25-2

Structural Information

Molecular Formula

C₁₃H₁₂NO₄PS

SMILES

COP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H12NO4PS/c1-17-19(20,13-5-3-2-4-6-13)18-12-9-7-11(8-10-12)14(15)16/h2-10H,1H3

InChIKey

KJRHXUWMPMFBHR-UHFFFAOYSA-N

Compound name

methoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 309.02246 Da
Monoisotopic Mass: 4.0
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]+	310.02974	159.9
[M+Na]+	332.01168	173.1
[M+NH4]+	327.05628	167.6
[M+K]+	347.98562	168.0
[M-H]-	308.01518	164.3
[M+Na-2H]-	329.99713	168.2
[M]+	309.02191	163.4
[M]-	309.02301	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe