CID 40474

2,2',3,3',5,5',6-heptachlorobiphenyl

Structural Information

Molecular Formula
C12H3Cl7
SMILES
C1=C(C=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H
InChIKey
WCIBKXHMIXUQHK-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrachloro-3-(2,3,5-trichlorophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

11
Patents

391.80545 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.812726 182.5
[M+Na]+ 414.794668 191.0
[M-H]- 390.798174 178.5
[M+NH4]+ 409.839273 192.2
[M+K]+ 430.768608 187.1
[M+H-H2O]+ 374.802710 178.9
[M+HCOO]- 436.803651 169.9
[M+CH3COO]- 450.819301 187.1
[M+Na-2H]- 412.780116 176.5
[M]+ 391.80490142 178.2
[M]- 391.80599858 178.2
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