CID 499929

Ethyl 1-[3-(2-chloroanilino)-2-hydroxy-propyl]-4-phenyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C22H23ClN2O3
SMILES
CCOC(=O)C1=CN(C=C1C2=CC=CC=C2)CC(CNC3=CC=CC=C3Cl)O
InChI
InChI=1S/C22H23ClN2O3/c1-2-28-22(27)19-15-25(14-18(19)16-8-4-3-5-9-16)13-17(26)12-24-21-11-7-6-10-20(21)23/h3-11,14-15,17,24,26H,2,12-13H2,1H3
InChIKey
DJHDMSXQOYUFLU-UHFFFAOYSA-N
Compound name
ethyl 1-[3-(2-chloroanilino)-2-hydroxypropyl]-4-phenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.1397 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14698 195.3
[M+Na]+ 421.12892 201.0
[M-H]- 397.13242 202.3
[M+NH4]+ 416.17352 206.2
[M+K]+ 437.10286 194.6
[M+H-H2O]+ 381.13696 186.1
[M+HCOO]- 443.13790 211.5
[M+CH3COO]- 457.15355 220.2
[M+Na-2H]- 419.11437 194.1
[M]+ 398.13915 199.1
[M]- 398.14025 199.1
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.