CID 5759

2,3,6-trichlorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

4
References

10978
Patents

223.91986 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.927136 135.0
[M+Na]+ 246.909078 146.5
[M-H]- 222.912584 136.7
[M+NH4]+ 241.953683 154.4
[M+K]+ 262.883018 140.9
[M+H-H2O]+ 206.917120 133.2
[M+HCOO]- 268.918061 143.4
[M+CH3COO]- 282.933711 184.5
[M+Na-2H]- 244.894526 138.5
[M]+ 223.91931142 138.1
[M]- 223.92040858 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