CID 119916

2,5-bis(3-chlorophenylamino)terephthalic acid

Structural Information

Molecular Formula
C20H14Cl2N2O4
SMILES
C1=CC(=CC(=C1)Cl)NC2=CC(=C(C=C2C(=O)O)NC3=CC(=CC=C3)Cl)C(=O)O
InChI
InChI=1S/C20H14Cl2N2O4/c21-11-3-1-5-13(7-11)23-17-9-16(20(27)28)18(10-15(17)19(25)26)24-14-6-2-4-12(22)8-14/h1-10,23-24H,(H,25,26)(H,27,28)
InChIKey
JCHNWGHDRJBSRH-UHFFFAOYSA-N
Compound name
2,5-bis(3-chloroanilino)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

416.03305 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04033 194.7
[M+Na]+ 439.02227 209.2
[M+NH4]+ 434.06687 201.0
[M+K]+ 454.99621 201.7
[M-H]- 415.02577 200.1
[M+Na-2H]- 437.00772 202.9
[M]+ 416.03250 198.8
[M]- 416.03360 198.8
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