CID 479477

4-(3-ethyl-pyridin-4-yl)-1h-pyrrole-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CCC1=C(C=CN=C1)C2=CNC=C2C(=O)OCC
InChI
InChI=1S/C14H16N2O2/c1-3-10-7-15-6-5-11(10)12-8-16-9-13(12)14(17)18-4-2/h5-9,16H,3-4H2,1-2H3
InChIKey
VGBRMDQUKNVKFD-UHFFFAOYSA-N
Compound name
ethyl 4-(3-ethylpyridin-4-yl)-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.12119 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 156.2
[M+Na]+ 267.11041 164.1
[M-H]- 243.11391 159.2
[M+NH4]+ 262.15501 172.1
[M+K]+ 283.08435 160.2
[M+H-H2O]+ 227.11845 148.0
[M+HCOO]- 289.11939 176.9
[M+CH3COO]- 303.13504 190.4
[M+Na-2H]- 265.09586 158.6
[M]+ 244.12064 157.4
[M]- 244.12174 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.