CID 13618

2,3,6-trichlorophenol

Structural Information

Molecular Formula
C6H3Cl3O
SMILES
C1=CC(=C(C(=C1Cl)O)Cl)Cl
InChI
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
InChIKey
XGCHAIDDPMFRLJ-UHFFFAOYSA-N
Compound name
2,3,6-trichlorophenol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

4
References

519
Patents

195.92494 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.93222 129.9
[M+Na]+ 218.91416 141.8
[M-H]- 194.91766 131.4
[M+NH4]+ 213.95876 150.5
[M+K]+ 234.88810 136.0
[M+H-H2O]+ 178.92220 128.1
[M+HCOO]- 240.92314 139.0
[M+CH3COO]- 254.93879 179.7
[M+Na-2H]- 216.89961 134.9
[M]+ 195.92439 132.3
[M]- 195.92549 132.3
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