CID 6445630

37913-80-7

Structural Information

Molecular Formula

C₁₂H₁₄BrCl₂O₄P

SMILES

CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Br

InChI

InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-14)10-6-5-9(15)7-11(10)13/h5-8H,3-4H2,1-2H3/b12-8+

InChIKey

AEJMAGKBGHRRKV-XYOKQWHBSA-N

Compound name

[(E)-1-(2-bromo-4-chlorophenyl)-2-chloroethenyl] diethyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 401.919 Da
Monoisotopic Mass: 3.2
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]+	402.926276	180.1
[M+Na]+	424.908218	193.0
[M-H]-	400.911724	185.3
[M+NH4]+	419.952823	197.6
[M+K]+	440.882158	179.3
[M+H-H2O]+	384.916260	179.3
[M+HCOO]-	446.917201	195.4
[M+CH3COO]-	460.932851	212.8
[M+Na-2H]-	422.893666	181.7
[M]+	401.91845142	207.1
[M]-	401.91954858	207.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.