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

81
Patents

378.15796 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16524 189.8
[M+Na]+ 401.14718 193.5
[M-H]- 377.15068 198.9
[M+NH4]+ 396.19178 200.0
[M+K]+ 417.12112 190.2
[M+H-H2O]+ 361.15522 179.3
[M+HCOO]- 423.15616 212.3
[M+CH3COO]- 437.17181 223.2
[M+Na-2H]- 399.13263 191.6
[M]+ 378.15741 190.0
[M]- 378.15851 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