CID 247899

3-ethyl-5-methyl-2,4,6-trichlorophenol

Structural Information

Molecular Formula
C9H9Cl3O
SMILES
CCC1=C(C(=C(C(=C1Cl)C)Cl)O)Cl
InChI
InChI=1S/C9H9Cl3O/c1-3-5-6(10)4(2)7(11)9(13)8(5)12/h13H,3H2,1-2H3
InChIKey
RXOQFAHAWHYIOQ-UHFFFAOYSA-N
Compound name
2,4,6-trichloro-3-ethyl-5-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

237.9719 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.97918 142.4
[M+Na]+ 260.96112 154.8
[M-H]- 236.96462 144.1
[M+NH4]+ 256.00572 162.0
[M+K]+ 276.93506 148.5
[M+H-H2O]+ 220.96916 140.6
[M+HCOO]- 282.97010 150.6
[M+CH3COO]- 296.98575 190.6
[M+Na-2H]- 258.94657 144.6
[M]+ 237.97135 146.6
[M]- 237.97245 146.6
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