CID 21421351

O-perchloroterphenyl

Structural Information

Molecular Formula
C18Cl14
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18Cl14/c19-5-1(3-7(21)13(27)17(31)14(28)8(3)22)2(6(20)12(26)11(5)25)4-9(23)15(29)18(32)16(30)10(4)24
InChIKey
AJXJXJFNFUNEKT-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-[2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentachlorophenyl)phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

705.56396 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.57124 249.3
[M+Na]+ 728.55318 245.4
[M-H]- 704.55668 233.7
[M+NH4]+ 723.59778 243.6
[M+K]+ 744.52712 253.0
[M+H-H2O]+ 688.56122 242.1
[M+HCOO]- 750.56216 222.4
[M+CH3COO]- 764.57781 238.5
[M+Na-2H]- 726.53863 228.4
[M]+ 705.56341 227.6
[M]- 705.56451 227.6
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