CID 473552

N-furfuryltetrachlorophthalanilic acid

Structural Information

Molecular Formula
C18H9Cl4NO4
SMILES
C1=CC=C(C=C1)N(C2=CC=CO2)C(=O)C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H9Cl4NO4/c19-13-11(12(18(25)26)14(20)16(22)15(13)21)17(24)23(10-7-4-8-27-10)9-5-2-1-3-6-9/h1-8H,(H,25,26)
InChIKey
OZUQLOUAAKNTGG-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[furan-2-yl(phenyl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.92856 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.93584 194.2
[M+Na]+ 465.91778 203.7
[M-H]- 441.92128 202.1
[M+NH4]+ 460.96238 205.0
[M+K]+ 481.89172 199.1
[M+H-H2O]+ 425.92582 189.0
[M+HCOO]- 487.92676 197.0
[M+CH3COO]- 501.94241 226.1
[M+Na-2H]- 463.90323 190.9
[M]+ 442.92801 201.1
[M]- 442.92911 201.1
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

No patent data available for this compound.