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 180.2
[M+Na]+ 427.93852 191.2
[M-H]- 403.94202 183.7
[M+NH4]+ 422.98312 192.6
[M+K]+ 443.91246 184.6
[M+H-H2O]+ 387.94656 177.2
[M+HCOO]- 449.94750 182.3
[M+CH3COO]- 463.96315 221.9
[M+Na-2H]- 425.92397 177.0
[M]+ 404.94875 185.3
[M]- 404.94985 185.3
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