CID 63538639

Akos012847173

Structural Information

Molecular Formula
C13H8Cl3NO2
SMILES
C1=CC(=C(C(=C1)Cl)Cl)NC2=C(C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H8Cl3NO2/c14-7-4-5-10(8(6-7)13(18)19)17-11-3-1-2-9(15)12(11)16/h1-6,17H,(H,18,19)
InChIKey
XUSUITAPEVFJRL-UHFFFAOYSA-N
Compound name
5-chloro-2-(2,3-dichloroanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.96207 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.969346 162.2
[M+Na]+ 337.951288 172.6
[M-H]- 313.954794 166.5
[M+NH4]+ 332.995893 177.6
[M+K]+ 353.925228 165.5
[M+H-H2O]+ 297.959330 158.0
[M+HCOO]- 359.960271 171.0
[M+CH3COO]- 373.975921 203.4
[M+Na-2H]- 335.936736 164.4
[M]+ 314.96152142 165.5
[M]- 314.96261858 165.5
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

No patent data available for this compound.