CID 198159

36117-76-7

Structural Information

Molecular Formula
C12H2Cl8O2
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)O)O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H2Cl8O2/c13-3-1(4(14)7(17)9(19)6(3)16)2-5(15)8(18)10(20)12(22)11(2)21/h21-22H
InChIKey
NSAHLNKCXHQCGY-UHFFFAOYSA-N
Compound name
3,4,5-trichloro-6-(2,3,4,5,6-pentachlorophenyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

457.7563 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.76358 191.5
[M+Na]+ 480.74552 198.7
[M-H]- 456.74902 184.1
[M+NH4]+ 475.79012 197.4
[M+K]+ 496.71946 197.2
[M+H-H2O]+ 440.75356 189.6
[M+HCOO]- 502.75450 173.4
[M+CH3COO]- 516.77015 193.4
[M+Na-2H]- 478.73097 181.9
[M]+ 457.75575 184.2
[M]- 457.75685 184.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe