CID 4166257

3'-methyl-3,4,5,6-tetrachlorophthalanilic acid

Structural Information

Molecular Formula
C15H9Cl4NO3
SMILES
CC1=CC(=CC=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C15H9Cl4NO3/c1-6-3-2-4-7(5-6)20-14(21)8-9(15(22)23)11(17)13(19)12(18)10(8)16/h2-5H,1H3,(H,20,21)(H,22,23)
InChIKey
RFKCOSGRKIRLOB-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[(3-methylphenyl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

390.93365 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.94093 176.3
[M+Na]+ 413.92287 186.8
[M-H]- 389.92637 179.5
[M+NH4]+ 408.96747 188.9
[M+K]+ 429.89681 180.3
[M+H-H2O]+ 373.93091 173.1
[M+HCOO]- 435.93185 178.6
[M+CH3COO]- 449.94750 218.0
[M+Na-2H]- 411.90832 174.2
[M]+ 390.93310 180.6
[M]- 390.93420 180.6
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