CID 617275

3,5-dimethyl-2,4,6-trichloroanisole

Structural Information

Molecular Formula
C9H9Cl3O
SMILES
CC1=C(C(=C(C(=C1Cl)OC)Cl)C)Cl
InChI
InChI=1S/C9H9Cl3O/c1-4-6(10)5(2)8(12)9(13-3)7(4)11/h1-3H3
InChIKey
DMZXKTABWAXCIT-UHFFFAOYSA-N
Compound name
1,3,5-trichloro-2-methoxy-4,6-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

237.9719 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.979176 142.1
[M+Na]+ 260.961118 154.9
[M-H]- 236.964624 145.1
[M+NH4]+ 256.005723 162.3
[M+K]+ 276.935058 149.4
[M+H-H2O]+ 220.969160 139.9
[M+HCOO]- 282.970101 151.6
[M+CH3COO]- 296.985751 193.1
[M+Na-2H]- 258.946566 144.7
[M]+ 237.97135142 148.0
[M]- 237.97244858 148.0
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