CID 13896

Pentachlorobenzoic acid

Structural Information

Molecular Formula
C7HCl5O2
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey
IONYGGJUUJFXJK-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentachlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

554
Patents

291.84192 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.84920 148.7
[M+Na]+ 314.83114 159.7
[M-H]- 290.83464 147.1
[M+NH4]+ 309.87574 164.2
[M+K]+ 330.80508 154.4
[M+H-H2O]+ 274.83918 148.1
[M+HCOO]- 336.84012 145.8
[M+CH3COO]- 350.85577 199.4
[M+Na-2H]- 312.81659 147.8
[M]+ 291.84137 149.4
[M]- 291.84247 149.4
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