CID 81443

2,4,6-trichloro-3,5-dimethylphenol

Structural Information

Molecular Formula
C8H7Cl3O
SMILES
CC1=C(C(=C(C(=C1Cl)O)Cl)C)Cl
InChI
InChI=1S/C8H7Cl3O/c1-3-5(9)4(2)7(11)8(12)6(3)10/h12H,1-2H3
InChIKey
ZNEWEUWJXXZLAD-UHFFFAOYSA-N
Compound name
2,4,6-trichloro-3,5-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

223.95625 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.96353 137.8
[M+Na]+ 246.94547 150.6
[M-H]- 222.94897 139.7
[M+NH4]+ 241.99007 157.9
[M+K]+ 262.91941 144.5
[M+H-H2O]+ 206.95351 136.2
[M+HCOO]- 268.95445 146.3
[M+CH3COO]- 282.97010 187.7
[M+Na-2H]- 244.93092 140.5
[M]+ 223.95570 141.6
[M]- 223.95680 141.6
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