CID 3042141

Pyrrole-3-carboxylic acid, 4-amino-5-phenyl-, ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CCOC(=O)C1=CNC(=C1N)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O2/c1-2-17-13(16)10-8-15-12(11(10)14)9-6-4-3-5-7-9/h3-8,15H,2,14H2,1H3
InChIKey
HYIACAQWPJWBPQ-UHFFFAOYSA-N
Compound name
ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

230.10553 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 151.5
[M+Na]+ 253.09475 159.0
[M-H]- 229.09825 155.6
[M+NH4]+ 248.13935 168.8
[M+K]+ 269.06869 155.1
[M+H-H2O]+ 213.10279 144.1
[M+HCOO]- 275.10373 174.3
[M+CH3COO]- 289.11938 189.0
[M+Na-2H]- 251.08020 154.0
[M]+ 230.10498 150.2
[M]- 230.10608 150.2
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