CID 5199225

N-(1-naphthyl)-3,4,5,6-tetrachlorophthalamic acid

Structural Information

Molecular Formula
C18H9Cl4NO3
SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H9Cl4NO3/c19-13-11(12(18(25)26)14(20)16(22)15(13)21)17(24)23-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,23,24)(H,25,26)
InChIKey
KBZCRZZMAAJSHY-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-(naphthalen-1-ylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

426.93365 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.94093 185.0
[M+Na]+ 449.92287 195.6
[M-H]- 425.92637 188.7
[M+NH4]+ 444.96747 196.9
[M+K]+ 465.89681 188.7
[M+H-H2O]+ 409.93091 181.0
[M+HCOO]- 471.93185 186.1
[M+CH3COO]- 485.94750 193.9
[M+Na-2H]- 447.90832 184.5
[M]+ 426.93310 189.9
[M]- 426.93420 189.9
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