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
4
Annotation Hits

39
References

2688
Patents

413.95935 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.96663 181.7
[M+Na]+ 436.94857 195.7
[M+NH4]+ 431.99317 187.7
[M+K]+ 452.92251 189.2
[M-H]- 412.95207 182.6
[M+Na-2H]- 434.93402 185.4
[M]+ 413.95880 184.8
[M]- 413.95990 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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