CID 458861

2,2'-diamino-4,4'-biphenyldicarboxylic acid, diethyl ester

Structural Information

Molecular Formula
C18H20N2O4
SMILES
CCOC(=O)C1=CC(=C(C=C1)C2=C(C=C(C=C2)C(=O)OCC)N)N
InChI
InChI=1S/C18H20N2O4/c1-3-23-17(21)11-5-7-13(15(19)9-11)14-8-6-12(10-16(14)20)18(22)24-4-2/h5-10H,3-4,19-20H2,1-2H3
InChIKey
PPGXYCYTUKDTNJ-UHFFFAOYSA-N
Compound name
ethyl 3-amino-4-(2-amino-4-ethoxycarbonylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1423 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.149576 178.2
[M+Na]+ 351.131518 184.7
[M-H]- 327.135024 184.4
[M+NH4]+ 346.176123 191.2
[M+K]+ 367.105458 181.8
[M+H-H2O]+ 311.139560 169.7
[M+HCOO]- 373.140501 201.2
[M+CH3COO]- 387.156151 215.1
[M+Na-2H]- 349.116966 177.6
[M]+ 328.14175142 179.7
[M]- 328.14284858 179.7
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

No patent data available for this compound.