CID 6619

Tetrachlorobisphenol a

Structural Information

Molecular Formula
C15H12Cl4O2
SMILES
CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl
InChI
InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
InChIKey
KYPYTERUKNKOLP-UHFFFAOYSA-N
Compound name
2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

73
References

22045
Patents

363.95914 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.96642 172.7
[M+Na]+ 386.94836 184.0
[M-H]- 362.95186 174.7
[M+NH4]+ 381.99296 186.3
[M+K]+ 402.92230 176.6
[M+H-H2O]+ 346.95640 169.7
[M+HCOO]- 408.95734 172.2
[M+CH3COO]- 422.97299 210.0
[M+Na-2H]- 384.93381 172.5
[M]+ 363.95859 176.1
[M]- 363.95969 176.1
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