CID 991

Parathion

Structural Information

Molecular Formula

C₁₀H₁₄NO₅PS

SMILES

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

InChI

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

InChIKey

LCCNCVORNKJIRZ-UHFFFAOYSA-N

Compound name

diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 2363
References: 46242
Patents: 291.03302 Da
Monoisotopic Mass: 3.8
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]+	292.04030	159.6
[M+Na]+	314.02224	165.5
[M-H]-	290.02574	162.4
[M+NH4]+	309.06684	175.2
[M+K]+	329.99618	159.8
[M+H-H2O]+	274.03028	155.2
[M+HCOO]-	336.03122	184.4
[M+CH3COO]-	350.04687	192.9
[M+Na-2H]-	312.00769	163.8
[M]+	291.03247	164.6
[M]-	291.03357	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe