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]+ 409.194436 200.9
[M+Na]+ 431.176378 208.8
[M-H]- 407.179884 208.7
[M+NH4]+ 426.220983 211.8
[M+K]+ 447.150318 202.8
[M+H-H2O]+ 391.184420 191.5
[M+HCOO]- 453.185361 215.1
[M+CH3COO]- 467.201011 226.2
[M+Na-2H]- 429.161826 195.2
[M]+ 408.18661142 207.8
[M]- 408.18770858 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.