CID 38411

40186-72-9

Structural Information

Molecular Formula
C12HCl9
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H
InChIKey
JFIMDKGRGPNPRQ-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

134
Patents

459.7275 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.73478 204.9
[M+Na]+ 482.71672 209.6
[M-H]- 458.72022 195.6
[M+NH4]+ 477.76132 209.2
[M+K]+ 498.69066 209.5
[M+H-H2O]+ 442.72476 200.7
[M+HCOO]- 504.72570 184.0
[M+CH3COO]- 518.74135 204.1
[M+Na-2H]- 480.70217 193.0
[M]+ 459.72695 193.6
[M]- 459.72805 193.6
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