CID 78608

Diethyl 2,5-dianilino-3,6-dihydroterephthalate

Structural Information

Molecular Formula
C24H26N2O4
SMILES
CCOC(=O)C1=C(CC(=C(C1)NC2=CC=CC=C2)C(=O)OCC)NC3=CC=CC=C3
InChI
InChI=1S/C24H26N2O4/c1-3-29-23(27)19-15-22(26-18-13-9-6-10-14-18)20(24(28)30-4-2)16-21(19)25-17-11-7-5-8-12-17/h5-14,25-26H,3-4,15-16H2,1-2H3
InChIKey
ZJXBEXRSXKGGHS-UHFFFAOYSA-N
Compound name
diethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

406.18927 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.19655 198.6
[M+Na]+ 429.17849 201.5
[M-H]- 405.18199 207.3
[M+NH4]+ 424.22309 207.7
[M+K]+ 445.15243 197.7
[M+H-H2O]+ 389.18653 187.8
[M+HCOO]- 451.18747 220.5
[M+CH3COO]- 465.20312 229.0
[M+Na-2H]- 427.16394 199.4
[M]+ 406.18872 199.5
[M]- 406.18982 199.5
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