CID 16077401

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

Structural Information

Molecular Formula
C24H28N2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC(=CC(=C2)C)C)CC3=CC=NC=C3
InChI
InChI=1S/C24H28N2O2S/c1-6-28-24(27)21-15-26(14-19-7-9-25-10-8-19)23(22(21)16(2)3)29-20-12-17(4)11-18(5)13-20/h7-13,15-16H,6,14H2,1-5H3
InChIKey
CEKIUCFJESJQAZ-UHFFFAOYSA-N
Compound name
ethyl 5-(3,5-dimethylphenyl)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

408.18716 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19444 200.9
[M+Na]+ 431.17638 208.8
[M-H]- 407.17988 208.7
[M+NH4]+ 426.22098 211.8
[M+K]+ 447.15032 202.8
[M+H-H2O]+ 391.18442 191.5
[M+HCOO]- 453.18536 215.1
[M+CH3COO]- 467.20101 226.2
[M+Na-2H]- 429.16183 195.2
[M]+ 408.18661 207.8
[M]- 408.18771 207.8
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.