CID 3419288

2',5'-dimethyl-3,4,5,6-tetrachlorophthalanilic acid

Structural Information

Molecular Formula
C16H11Cl4NO3
SMILES
CC1=CC(=C(C=C1)C)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C16H11Cl4NO3/c1-6-3-4-7(2)8(5-6)21-15(22)9-10(16(23)24)12(18)14(20)13(19)11(9)17/h3-5H,1-2H3,(H,21,22)(H,23,24)
InChIKey
QAYQLVZCXROGBC-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[(2,5-dimethylphenyl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

404.9493 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.95658 187.3
[M+Na]+ 427.93852 202.3
[M+NH4]+ 422.98312 193.9
[M+K]+ 443.91246 194.4
[M-H]- 403.94202 189.7
[M+Na-2H]- 425.92397 192.5
[M]+ 404.94875 191.2
[M]- 404.94985 191.2
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