CID 16077438

Ethyl 4-cyclohexyl-5-(3,5-dichlorophenyl)sulfanyl-1-(4-pyridylmethyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C25H26Cl2N2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C2CCCCC2)SC3=CC(=CC(=C3)Cl)Cl)CC4=CC=NC=C4
InChI
InChI=1S/C25H26Cl2N2O2S/c1-2-31-25(30)22-16-29(15-17-8-10-28-11-9-17)24(23(22)18-6-4-3-5-7-18)32-21-13-19(26)12-20(27)14-21/h8-14,16,18H,2-7,15H2,1H3
InChIKey
XKGDDOBUQHRBCN-UHFFFAOYSA-N
Compound name
ethyl 4-cyclohexyl-5-(3,5-dichlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.1092 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.11648 215.2
[M+Na]+ 511.09842 222.1
[M-H]- 487.10192 224.1
[M+NH4]+ 506.14302 223.5
[M+K]+ 527.07236 213.8
[M+H-H2O]+ 471.10646 205.3
[M+HCOO]- 533.10740 217.6
[M+CH3COO]- 547.12305 222.3
[M+Na-2H]- 509.08387 208.4
[M]+ 488.10865 219.7
[M]- 488.10975 219.7
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.