CID 78609

Diethyl 2,5-di-p-toluidino-3,6-dihydroterephthalate

Structural Information

Molecular Formula
C26H30N2O4
SMILES
CCOC(=O)C1=C(CC(=C(C1)NC2=CC=C(C=C2)C)C(=O)OCC)NC3=CC=C(C=C3)C
InChI
InChI=1S/C26H30N2O4/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/h7-14,27-28H,5-6,15-16H2,1-4H3
InChIKey
JQVSBFSFDYFKHJ-UHFFFAOYSA-N
Compound name
diethyl 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

434.22055 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.227826 208.2
[M+Na]+ 457.209768 211.9
[M-H]- 433.213274 217.3
[M+NH4]+ 452.254373 216.7
[M+K]+ 473.183708 208.1
[M+H-H2O]+ 417.217810 197.3
[M+HCOO]- 479.218751 229.3
[M+CH3COO]- 493.234401 237.5
[M+Na-2H]- 455.195216 206.4
[M]+ 434.22000142 210.6
[M]- 434.22109858 210.6
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