CID 247899

15460-04-5

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 144.8
[M+Na]+ 260.96112 160.8
[M+NH4]+ 256.00572 154.1
[M+K]+ 276.93506 152.5
[M-H]- 236.96462 146.8
[M+Na-2H]- 258.94657 151.2
[M]+ 237.97135 148.7
[M]- 237.97245 148.7
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