CID 306988

3,4,5,6-tetrachloro-3'-(trifluoromethyl)phthalanilic acid

Structural Information

Molecular Formula
C15H6Cl4F3NO3
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O)C(F)(F)F
InChI
InChI=1S/C15H6Cl4F3NO3/c16-9-7(8(14(25)26)10(17)12(19)11(9)18)13(24)23-6-3-1-2-5(4-6)15(20,21)22/h1-4H,(H,23,24)(H,25,26)
InChIKey
NOGFQVQAZSCOFZ-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

444.9054 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.91268 180.3
[M+Na]+ 467.89462 191.4
[M-H]- 443.89812 180.2
[M+NH4]+ 462.93922 190.9
[M+K]+ 483.86856 184.2
[M+H-H2O]+ 427.90266 174.8
[M+HCOO]- 489.90360 178.6
[M+CH3COO]- 503.91925 225.0
[M+Na-2H]- 465.88007 177.9
[M]+ 444.90485 181.6
[M]- 444.90595 181.6
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