CID 16023

Tetrachlorophene

Structural Information

Molecular Formula
C13H8Cl4O2
SMILES
C1=C(C=C(C(=C1CC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl
InChI
InChI=1S/C13H8Cl4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2
InChIKey
PKKDWPSOOQBWFB-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

857
Patents

335.92783 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.93511 163.2
[M+Na]+ 358.91705 174.9
[M-H]- 334.92055 165.0
[M+NH4]+ 353.96165 177.7
[M+K]+ 374.89099 167.5
[M+H-H2O]+ 318.92509 160.4
[M+HCOO]- 380.92603 164.7
[M+CH3COO]- 394.94168 204.2
[M+Na-2H]- 356.90250 163.2
[M]+ 335.92728 166.3
[M]- 335.92838 166.3
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