CID 3084837

1,4-benzenedicarboxylic acid, 2,5-bis((4-methoxyphenyl)amino)-

Structural Information

Molecular Formula
C22H20N2O6
SMILES
COC1=CC=C(C=C1)NC2=CC(=C(C=C2C(=O)O)NC3=CC=C(C=C3)OC)C(=O)O
InChI
InChI=1S/C22H20N2O6/c1-29-15-7-3-13(4-8-15)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-14-5-9-16(30-2)10-6-14/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKey
UHNQJYAKDVEVGU-UHFFFAOYSA-N
Compound name
2,5-bis(4-methoxyanilino)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

92
Patents

408.13214 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.139416 194.0
[M+Na]+ 431.121358 198.8
[M-H]- 407.124864 201.4
[M+NH4]+ 426.165963 201.8
[M+K]+ 447.095298 195.8
[M+H-H2O]+ 391.129400 183.8
[M+HCOO]- 453.130341 215.1
[M+CH3COO]- 467.145991 227.1
[M+Na-2H]- 429.106806 194.8
[M]+ 408.13159142 195.8
[M]- 408.13268858 195.8
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