CID 82523

Einecs 233-650-0

Structural Information

Molecular Formula
C20H14Cl2N2O4
SMILES
C1=CC=C(C(=C1)NC2=CC(=C(C=C2C(=O)O)NC3=CC=CC=C3Cl)C(=O)O)Cl
InChI
InChI=1S/C20H14Cl2N2O4/c21-13-5-1-3-7-15(13)23-17-9-12(20(27)28)18(10-11(17)19(25)26)24-16-8-4-2-6-14(16)22/h1-10,23-24H,(H,25,26)(H,27,28)
InChIKey
LASWYZAZWDFPSC-UHFFFAOYSA-N
Compound name
2,5-bis(2-chloroanilino)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

416.03305 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04033 190.8
[M+Na]+ 439.02227 198.7
[M-H]- 415.02577 198.0
[M+NH4]+ 434.06687 200.5
[M+K]+ 454.99621 191.8
[M+H-H2O]+ 399.03031 183.8
[M+HCOO]- 461.03125 203.3
[M+CH3COO]- 475.04690 224.0
[M+Na-2H]- 437.00772 191.5
[M]+ 416.03250 193.9
[M]- 416.03360 193.9
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