CID 165631

Desmethyl parathion

Structural Information

Molecular Formula

C₇H₈NO₅PS

SMILES

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

InChI

InChI=1S/C7H8NO5PS/c1-12-14(11,15)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,15)

InChIKey

UEMHPBBZLQPEBN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 248.98608 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]+	249.99336	145.1
[M+Na]+	271.97530	151.8
[M-H]-	247.97880	147.0
[M+NH4]+	267.01990	161.7
[M+K]+	287.94924	145.9
[M+H-H2O]+	231.98334	141.5
[M+HCOO]-	293.98428	169.4
[M+CH3COO]-	307.99993	181.0
[M+Na-2H]-	269.96075	150.3
[M]+	248.98553	147.2
[M]-	248.98663	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe