CID 16077396

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

Structural Information

Molecular Formula
C22H23ClN2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC(=CC=C2)Cl)CC3=CC=NC=C3
InChI
InChI=1S/C22H23ClN2O2S/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
QEUIWJRZUOBUEW-UHFFFAOYSA-N
Compound name
ethyl 5-(3-chlorophenyl)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

414.11688 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12416 198.3
[M+Na]+ 437.10610 206.9
[M-H]- 413.10960 206.0
[M+NH4]+ 432.15070 209.6
[M+K]+ 453.08004 200.0
[M+H-H2O]+ 397.11414 189.4
[M+HCOO]- 459.11508 208.6
[M+CH3COO]- 473.13073 222.6
[M+Na-2H]- 435.09155 193.8
[M]+ 414.11633 206.3
[M]- 414.11743 206.3
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.