CID 87580

18313-91-2

Structural Information

Molecular Formula

C₁₁H₁₆NO₄PS

SMILES

CCOP(=S)(CC)OC1=CC=CC(=C1C)[N+](=O)[O-]

InChI

InChI=1S/C11H16NO4PS/c1-4-15-17(18,5-2)16-11-8-6-7-10(9(11)3)12(13)14/h6-8H,4-5H2,1-3H3

InChIKey

QUJSLFBJDWGGJL-UHFFFAOYSA-N

Compound name

ethoxy-ethyl-(2-methyl-3-nitrophenoxy)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.05377 Da
Monoisotopic Mass: 3.9
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]+	290.061046	160.6
[M+Na]+	312.042988	167.1
[M-H]-	288.046494	163.6
[M+NH4]+	307.087593	176.7
[M+K]+	328.016928	160.7
[M+H-H2O]+	272.051030	156.5
[M+HCOO]-	334.051971	184.8
[M+CH3COO]-	348.067621	195.0
[M+Na-2H]-	310.028436	163.3
[M]+	289.05322142	165.0
[M]-	289.05431858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.