CID 32816

3,4,5-trichlorocatechol

Structural Information

Molecular Formula
C6H3Cl3O2
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)O)O
InChI
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H
InChIKey
FUTDYIMYZIMPBJ-UHFFFAOYSA-N
Compound name
3,4,5-trichlorobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

193
Patents

211.91986 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.92714 131.9
[M+Na]+ 234.90908 144.2
[M-H]- 210.91258 132.5
[M+NH4]+ 229.95368 151.5
[M+K]+ 250.88302 138.2
[M+H-H2O]+ 194.91712 130.7
[M+HCOO]- 256.91806 139.9
[M+CH3COO]- 270.93371 180.4
[M+Na-2H]- 232.89453 135.9
[M]+ 211.91931 134.3
[M]- 211.92041 134.3
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

No patent data available for this compound.