CID 16318

Decachlorobiphenyl

Structural Information

Molecular Formula

C₁₂Cl₁₀

SMILES

C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

InChIKey

ONXPZLFXDMAPRO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 32
References: 487
Patents: 493.68854 Da
Monoisotopic Mass: 8.3
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]+	494.69582	216.2
[M+Na]+	516.67776	218.9
[M-H]-	492.68126	204.5
[M+NH4]+	511.72236	218.1
[M+K]+	532.65170	220.7
[M+H-H2O]+	476.68580	211.6
[M+HCOO]-	538.68674	192.3
[M+CH3COO]-	552.70239	212.8
[M+Na-2H]-	514.66321	201.6
[M]+	493.68799	201.5
[M]-	493.68909	201.5

Literature stripe

literature stripe

Patent stripe

patents stripe