CID 3013932

Desmethyl trichlorfon

Structural Information

Molecular Formula

C₂H₄Cl₃O₄P

SMILES

C(C(Cl)(Cl)Cl)(O)P(=O)(O)O

InChI

InChI=1S/C2H4Cl3O4P/c3-2(4,5)1(6)10(7,8)9/h1,6H,(H2,7,8,9)

InChIKey

XXVRAGNROZKHBX-UHFFFAOYSA-N

Compound name

(2,2,2-trichloro-1-hydroxyethyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 41
Patents: 227.89128 Da
Monoisotopic Mass: -0.3
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]+	228.89856	133.9
[M+Na]+	250.88050	143.2
[M-H]-	226.88400	129.5
[M+NH4]+	245.92510	152.2
[M+K]+	266.85444	138.6
[M+H-H2O]+	210.88854	132.4
[M+HCOO]-	272.88948	142.3
[M+CH3COO]-	286.90513	177.1
[M+Na-2H]-	248.86595	137.6
[M]+	227.89073	135.7
[M]-	227.89183	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe