CID 4363250

3,3',4,5,5',6-hexachlorophthalanilic acid

Structural Information

Molecular Formula
C14H5Cl6NO3
SMILES
C1=C(C=C(C=C1Cl)Cl)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H5Cl6NO3/c15-4-1-5(16)3-6(2-4)21-13(22)7-8(14(23)24)10(18)12(20)11(19)9(7)17/h1-3H,(H,21,22)(H,23,24)
InChIKey
KKSBBTVWBUHJCB-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[(3,5-dichlorophenyl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

444.84006 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.84734 184.5
[M+Na]+ 467.82928 193.4
[M-H]- 443.83278 183.4
[M+NH4]+ 462.87388 193.5
[M+K]+ 483.80322 188.9
[M+H-H2O]+ 427.83732 182.4
[M+HCOO]- 489.83826 176.4
[M+CH3COO]- 503.85391 226.5
[M+Na-2H]- 465.81473 179.1
[M]+ 444.83951 184.7
[M]- 444.84061 184.7
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

patents stripe