CID 462040

Schembl19411789

Structural Information

Molecular Formula

CH₄ClFO₆P₂

SMILES

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

InChI

InChI=1S/CH4ClFO6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)

InChIKey

PFMKUSJLTVEYCW-UHFFFAOYSA-N

Compound name

(chloro-fluoro-phosphonomethyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 227.91557 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]+	228.92285	140.4
[M+Na]+	250.90479	149.1
[M-H]-	226.90829	133.1
[M+NH4]+	245.94939	157.6
[M+K]+	266.87873	146.7
[M+H-H2O]+	210.91283	133.9
[M+HCOO]-	272.91377	161.6
[M+CH3COO]-	286.92942	174.8
[M+Na-2H]-	248.89024	145.3
[M]+	227.91502	141.4
[M]-	227.91612	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe