CID 164993

Methylethylthiophos

Structural Information

Molecular Formula

C₉H₁₂NO₅PS

SMILES

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

InChI

InChI=1S/C9H12NO5PS/c1-3-14-16(17,13-2)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3

InChIKey

NABCJYMXPFVERX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 277.0174 Da
Monoisotopic Mass: 3.5
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]+	278.02468	152.4
[M+Na]+	300.00662	163.0
[M+NH4]+	295.05122	158.9
[M+K]+	315.98056	159.7
[M-H]-	276.01012	153.5
[M+Na-2H]-	297.99207	156.8
[M]+	277.01685	154.4
[M]-	277.01795	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe