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]+ 329.14958 178.2
[M+Na]+ 351.13152 184.7
[M-H]- 327.13502 184.4
[M+NH4]+ 346.17612 191.2
[M+K]+ 367.10546 181.8
[M+H-H2O]+ 311.13956 169.7
[M+HCOO]- 373.14050 201.2
[M+CH3COO]- 387.15615 215.1
[M+Na-2H]- 349.11697 177.6
[M]+ 328.14175 179.7
[M]- 328.14285 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.