CID 94511

3,5,6-trichlorosalicylic acid

Structural Information

Molecular Formula
C7H3Cl3O3
SMILES
C1=C(C(=C(C(=C1Cl)Cl)C(=O)O)O)Cl
InChI
InChI=1S/C7H3Cl3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13)
InChIKey
IIHCUZVBIMTHEB-UHFFFAOYSA-N
Compound name
2,3,5-trichloro-6-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

308
Patents

239.91478 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.92206 136.7
[M+Na]+ 262.90400 148.6
[M-H]- 238.90750 137.5
[M+NH4]+ 257.94860 155.1
[M+K]+ 278.87794 142.8
[M+H-H2O]+ 222.91204 135.5
[M+HCOO]- 284.91298 144.0
[M+CH3COO]- 298.92863 185.3
[M+Na-2H]- 260.88945 139.3
[M]+ 239.91423 139.8
[M]- 239.91533 139.8
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