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

79
Patents

408.13214 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13942 194.0
[M+Na]+ 431.12136 198.8
[M-H]- 407.12486 201.4
[M+NH4]+ 426.16596 201.8
[M+K]+ 447.09530 195.8
[M+H-H2O]+ 391.12940 183.8
[M+HCOO]- 453.13034 215.1
[M+CH3COO]- 467.14599 227.1
[M+Na-2H]- 429.10681 194.8
[M]+ 408.13159 195.8
[M]- 408.13269 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