CID 45460

1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenoxy)benzene

Structural Information

Molecular Formula
C12HCl9O
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12HCl9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H
InChIKey
FPEYJPVHPGDXDD-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

475.7224 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.729676 205.9
[M+Na]+ 498.711618 210.7
[M-H]- 474.715124 196.9
[M+NH4]+ 493.756223 210.0
[M+K]+ 514.685558 211.1
[M+H-H2O]+ 458.719660 201.9
[M+HCOO]- 520.720601 185.3
[M+CH3COO]- 534.736251 205.3
[M+Na-2H]- 496.697066 194.2
[M]+ 475.72185142 195.7
[M]- 475.72294858 195.7
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

patents stripe