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

9
Patents

274.09537 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.10265 161.1
[M+Na]+ 297.08459 168.7
[M-H]- 273.08809 165.6
[M+NH4]+ 292.12919 176.5
[M+K]+ 313.05853 165.9
[M+H-H2O]+ 257.09263 153.6
[M+HCOO]- 319.09357 183.1
[M+CH3COO]- 333.10922 197.1
[M+Na-2H]- 295.07004 161.3
[M]+ 274.09482 162.0
[M]- 274.09592 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