CID 165212

O-demethyl fenitrothion

Structural Information

Molecular Formula

C₈H₁₀NO₅PS

SMILES

CC1=C(C=CC(=C1)OP(=S)(O)OC)[N+](=O)[O-]

InChI

InChI=1S/C8H10NO5PS/c1-6-5-7(14-15(12,16)13-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,12,16)

InChIKey

LNGYYGXBMGRUKZ-UHFFFAOYSA-N

Compound name

hydroxy-methoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 3
Patents: 263.00174 Da
Monoisotopic Mass: 2.8
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]+	264.00902	149.1
[M+Na]+	285.99096	156.2
[M-H]-	261.99446	151.2
[M+NH4]+	281.03556	165.4
[M+K]+	301.96490	150.1
[M+H-H2O]+	245.99900	145.6
[M+HCOO]-	307.99994	173.0
[M+CH3COO]-	322.01559	185.2
[M+Na-2H]-	283.97641	153.4
[M]+	263.00119	151.9
[M]-	263.00229	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe