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

0
Patents

434.22055 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.22783 208.2
[M+Na]+ 457.20977 211.9
[M-H]- 433.21327 217.3
[M+NH4]+ 452.25437 216.7
[M+K]+ 473.18371 208.1
[M+H-H2O]+ 417.21781 197.3
[M+HCOO]- 479.21875 229.3
[M+CH3COO]- 493.23440 237.5
[M+Na-2H]- 455.19522 206.4
[M]+ 434.22000 210.6
[M]- 434.22110 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