CID 14745935

1,4-cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis((4-chlorophenyl)amino)-, dimethyl ester

Structural Information

Molecular Formula
C22H20Cl2N2O4
SMILES
COC(=O)C1=C(CC(=C(C1)NC2=CC=C(C=C2)Cl)C(=O)OC)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H20Cl2N2O4/c1-29-21(27)17-11-20(26-16-9-5-14(24)6-10-16)18(22(28)30-2)12-19(17)25-15-7-3-13(23)4-8-15/h3-10,25-26H,11-12H2,1-2H3
InChIKey
PODOFHKXOOHXSI-UHFFFAOYSA-N
Compound name
dimethyl 2,5-bis(4-chloroanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

446.08002 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.08730 202.2
[M+Na]+ 469.06924 209.2
[M-H]- 445.07274 211.3
[M+NH4]+ 464.11384 212.0
[M+K]+ 485.04318 203.4
[M+H-H2O]+ 429.07728 193.9
[M+HCOO]- 491.07822 215.5
[M+CH3COO]- 505.09387 232.9
[M+Na-2H]- 467.05469 201.6
[M]+ 446.07947 207.8
[M]- 446.08057 207.8
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