CID 2730

Chlorpyrifos

Structural Information

Molecular Formula

C₉H₁₁Cl₃NO₃PS

SMILES

CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

InChIKey

SBPBAQFWLVIOKP-UHFFFAOYSA-N

Compound name

diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 5286
References: 56725
Patents: 348.92627 Da
Monoisotopic Mass: 5.3
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]+	349.93355	160.7
[M+Na]+	371.91549	171.1
[M-H]-	347.91899	162.0
[M+NH4]+	366.96009	176.0
[M+K]+	387.88943	166.2
[M+H-H2O]+	331.92353	154.8
[M+HCOO]-	393.92447	168.6
[M+CH3COO]-	407.94012	206.7
[M+Na-2H]-	369.90094	160.0
[M]+	348.92572	170.7
[M]-	348.92682	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe