CID 5764

2,4,6-trichlorobenzoic acid

Structural Information

Molecular Formula
C7H3Cl3O2
SMILES
C1=C(C=C(C(=C1Cl)C(=O)O)Cl)Cl
InChI
InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKey
RAFFVQBMVYYTQS-UHFFFAOYSA-N
Compound name
2,4,6-trichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

811
Patents

223.91986 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.92714 135.0
[M+Na]+ 246.90908 146.5
[M-H]- 222.91258 136.7
[M+NH4]+ 241.95368 154.4
[M+K]+ 262.88302 140.9
[M+H-H2O]+ 206.91712 133.2
[M+HCOO]- 268.91806 143.4
[M+CH3COO]- 282.93371 184.5
[M+Na-2H]- 244.89453 138.5
[M]+ 223.91931 138.1
[M]- 223.92041 138.1
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