CID 479483

1-(4-chloro-benzyl)-5-ethyl-4-pyridin-4-yl-1h-pyrrole-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C21H21ClN2O2
SMILES
CCC1=C(C(=CN1CC2=CC=C(C=C2)Cl)C(=O)OCC)C3=CC=NC=C3
InChI
InChI=1S/C21H21ClN2O2/c1-3-19-20(16-9-11-23-12-10-16)18(21(25)26-4-2)14-24(19)13-15-5-7-17(22)8-6-15/h5-12,14H,3-4,13H2,1-2H3
InChIKey
UQGNLTBXUXCWAG-UHFFFAOYSA-N
Compound name
ethyl 1-[(4-chlorophenyl)methyl]-5-ethyl-4-pyridin-4-ylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.12915 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13643 188.6
[M+Na]+ 391.11837 197.5
[M-H]- 367.12187 195.9
[M+NH4]+ 386.16297 200.9
[M+K]+ 407.09231 190.7
[M+H-H2O]+ 351.12641 178.6
[M+HCOO]- 413.12735 204.8
[M+CH3COO]- 427.14300 215.5
[M+Na-2H]- 389.10382 187.8
[M]+ 368.12860 194.3
[M]- 368.12970 194.3
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.