CID 81237

1,4-benzenedicarboxylic acid, 2,5-bis((4-methylphenyl)amino)-, diethyl ester

Structural Information

Molecular Formula
C26H28N2O4
SMILES
CCOC(=O)C1=CC(=C(C=C1NC2=CC=C(C=C2)C)C(=O)OCC)NC3=CC=C(C=C3)C
InChI
InChI=1S/C26H28N2O4/c1-5-31-25(29)21-15-24(28-20-13-9-18(4)10-14-20)22(26(30)32-6-2)16-23(21)27-19-11-7-17(3)8-12-19/h7-16,27-28H,5-6H2,1-4H3
InChIKey
WUHQUJIMHWGBBT-UHFFFAOYSA-N
Compound name
diethyl 2,5-bis(4-methylanilino)benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.2049 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.21218 207.7
[M+Na]+ 455.19412 212.4
[M-H]- 431.19762 217.3
[M+NH4]+ 450.23872 216.4
[M+K]+ 471.16806 208.4
[M+H-H2O]+ 415.20216 196.7
[M+HCOO]- 477.20310 230.2
[M+CH3COO]- 491.21875 237.1
[M+Na-2H]- 453.17957 206.9
[M]+ 432.20435 211.5
[M]- 432.20545 211.5
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