CID 4369477

2-[(3,5-dichloro-4-trioxidanylphenyl)amino]benzoic acid

Structural Information

Molecular Formula
C13H9Cl2NO5
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=CC(=C(C(=C2)Cl)OOO)Cl
InChI
InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)
InChIKey
SNAMTVTZDPUVRA-UHFFFAOYSA-N
Compound name
2-[3,5-dichloro-4-(trioxidanyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

328.98578 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.99306 163.2
[M+Na]+ 351.97500 172.8
[M-H]- 327.97850 167.7
[M+NH4]+ 347.01960 177.1
[M+K]+ 367.94894 167.7
[M+H-H2O]+ 311.98304 158.1
[M+HCOO]- 373.98398 176.7
[M+CH3COO]- 387.99963 202.7
[M+Na-2H]- 349.96045 166.5
[M]+ 328.98523 168.7
[M]- 328.98633 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe