CID 11705

597-88-6

Structural Information

Molecular Formula

C₁₀H₁₄NO₅PS

SMILES

CCOP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])SCC

InChI

InChI=1S/C10H14NO5PS/c1-3-15-17(14,18-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

InChIKey

BGWJTLLALYACOG-UHFFFAOYSA-N

Compound name

1-[ethoxy(ethylsulfanyl)phosphoryl]oxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 291.03302 Da
Monoisotopic Mass: 2.3
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]+	292.04030	156.7
[M+Na]+	314.02224	167.1
[M+NH4]+	309.06684	163.0
[M+K]+	329.99618	163.6
[M-H]-	290.02574	157.8
[M+Na-2H]-	312.00769	160.9
[M]+	291.03247	158.6
[M]-	291.03357	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe