CID 5762

2,3,5,6-tetrachlorobenzoic acid

Structural Information

Molecular Formula
C7H2Cl4O2
SMILES
C1=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl
InChI
InChI=1S/C7H2Cl4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)
InChIKey
UYGUFXUBSNDUFA-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

640
Patents

257.8809 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.88818 141.2
[M+Na]+ 280.87012 152.7
[M-H]- 256.87362 141.4
[M+NH4]+ 275.91472 158.8
[M+K]+ 296.84406 147.0
[M+H-H2O]+ 240.87816 140.1
[M+HCOO]- 302.87910 143.9
[M+CH3COO]- 316.89475 191.8
[M+Na-2H]- 278.85557 142.6
[M]+ 257.88035 143.6
[M]- 257.88145 143.6
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