CID 5017312

2',3,4,4',5,5',6-heptachlorophthalanilic acid

Structural Information

Molecular Formula
C14H4Cl7NO3
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H4Cl7NO3/c15-3-1-5(17)6(2-4(3)16)22-13(23)7-8(14(24)25)10(19)12(21)11(20)9(7)18/h1-2H,(H,22,23)(H,24,25)
InChIKey
DFCKYXOHIGRFID-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[(2,4,5-trichlorophenyl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.8011 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.80838 192.3
[M+Na]+ 501.79032 199.8
[M-H]- 477.79382 188.6
[M+NH4]+ 496.83492 199.0
[M+K]+ 517.76426 196.9
[M+H-H2O]+ 461.79836 190.3
[M+HCOO]- 523.79930 179.3
[M+CH3COO]- 537.81495 232.2
[M+Na-2H]- 499.77577 184.3
[M]+ 478.80055 189.5
[M]- 478.80165 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.