CID 78610

Dimethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate

Structural Information

Molecular Formula
C22H22N2O4
SMILES
COC(=O)C1=C(CC(=C(C1)NC2=CC=CC=C2)C(=O)OC)NC3=CC=CC=C3
InChI
InChI=1S/C22H22N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h3-12,23-24H,13-14H2,1-2H3
InChIKey
JAWHCRQIVXIBNR-UHFFFAOYSA-N
Compound name
dimethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

378.15796 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.165236 189.8
[M+Na]+ 401.147178 193.5
[M-H]- 377.150684 198.9
[M+NH4]+ 396.191783 200.0
[M+K]+ 417.121118 190.2
[M+H-H2O]+ 361.155220 179.3
[M+HCOO]- 423.156161 212.3
[M+CH3COO]- 437.171811 223.2
[M+Na-2H]- 399.132626 191.6
[M]+ 378.15741142 190.0
[M]- 378.15850858 190.0
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