CID 16077395

Ethyl 5-(3-fluorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C22H23FN2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC=CC(=C2)F)CC3=CC=NC=C3
InChI
InChI=1S/C22H23FN2O2S/c1-4-27-22(26)19-14-25(13-16-8-10-24-11-9-16)21(20(19)15(2)3)28-18-7-5-6-17(23)12-18/h5-12,14-15H,4,13H2,1-3H3
InChIKey
ZTDXUUCSOVEBLR-UHFFFAOYSA-N
Compound name
ethyl 5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.14642 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15370 195.1
[M+Na]+ 421.13564 203.1
[M-H]- 397.13914 201.5
[M+NH4]+ 416.18024 206.1
[M+K]+ 437.10958 197.0
[M+H-H2O]+ 381.14368 184.8
[M+HCOO]- 443.14462 209.0
[M+CH3COO]- 457.16027 221.8
[M+Na-2H]- 419.12109 190.5
[M]+ 398.14587 200.0
[M]- 398.14697 200.0
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.