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

55
Patents

406.18927 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.196546 198.6
[M+Na]+ 429.178488 201.5
[M-H]- 405.181994 207.3
[M+NH4]+ 424.223093 207.7
[M+K]+ 445.152428 197.7
[M+H-H2O]+ 389.186530 187.8
[M+HCOO]- 451.187471 220.5
[M+CH3COO]- 465.203121 229.0
[M+Na-2H]- 427.163936 199.4
[M]+ 406.18872142 199.5
[M]- 406.18981858 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