CID 9454

Haloxon

Structural Information

Molecular Formula

C₁₄H₁₄Cl₃O₆P

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl)Cl

InChI

InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3

InChIKey

KULDXINYXFTXMO-UHFFFAOYSA-N

Compound name

bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 39
References: 2841
Patents: 413.95935 Da
Monoisotopic Mass: 3.3
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]+	414.96663	180.0
[M+Na]+	436.94857	191.3
[M-H]-	412.95207	183.8
[M+NH4]+	431.99317	193.3
[M+K]+	452.92251	187.9
[M+H-H2O]+	396.95661	173.8
[M+HCOO]-	458.95755	191.9
[M+CH3COO]-	472.97320	219.2
[M+Na-2H]-	434.93402	183.1
[M]+	413.95880	193.9
[M]-	413.95990	193.9

Literature stripe

literature stripe

Patent stripe

patents stripe