CID 70662

1085-34-3

Structural Information

Molecular Formula

C₁₀H₁₄NO₄PS

SMILES

CCCOP(=S)(C)OC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C10H14NO4PS/c1-3-8-14-16(2,17)15-10-6-4-9(5-7-10)11(12)13/h4-7H,3,8H2,1-2H3

InChIKey

CUONSTMEQBVTLL-UHFFFAOYSA-N

Compound name

methyl-(4-nitrophenoxy)-propoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.03812 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]+	276.045396	156.7
[M+Na]+	298.027338	162.8
[M-H]-	274.030844	159.5
[M+NH4]+	293.071943	173.1
[M+K]+	314.001278	156.6
[M+H-H2O]+	258.035380	152.5
[M+HCOO]-	320.036321	181.3
[M+CH3COO]-	334.051971	190.8
[M+Na-2H]-	296.012786	160.4
[M]+	275.03757142	160.4
[M]-	275.03866858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe