CID 3042139

Pyrrole-2,3-dicarboxylic acid, 4-amino-5-phenyl-, dimethyl ester, monohydrochloride

Structural Information

Molecular Formula
C14H14N2O4
SMILES
COC(=O)C1=C(NC(=C1N)C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C14H14N2O4/c1-19-13(17)9-10(15)11(8-6-4-3-5-7-8)16-12(9)14(18)20-2/h3-7,16H,15H2,1-2H3
InChIKey
VGMBZQHZLGPKMU-UHFFFAOYSA-N
Compound name
dimethyl 4-amino-5-phenyl-1H-pyrrole-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

274.09537 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.102646 161.1
[M+Na]+ 297.084588 168.7
[M-H]- 273.088094 165.6
[M+NH4]+ 292.129193 176.5
[M+K]+ 313.058528 165.9
[M+H-H2O]+ 257.092630 153.6
[M+HCOO]- 319.093571 183.1
[M+CH3COO]- 333.109221 197.1
[M+Na-2H]- 295.070036 161.3
[M]+ 274.09482142 162.0
[M]- 274.09591858 162.0
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