CID 499937

Ethyl 1-(2-hydroxy-3-phenylsulfanyl-propyl)-4-phenyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C22H23NO3S
SMILES
CCOC(=O)C1=CN(C=C1C2=CC=CC=C2)CC(CSC3=CC=CC=C3)O
InChI
InChI=1S/C22H23NO3S/c1-2-26-22(25)21-15-23(14-20(21)17-9-5-3-6-10-17)13-18(24)16-27-19-11-7-4-8-12-19/h3-12,14-15,18,24H,2,13,16H2,1H3
InChIKey
UGALBSGEENWLIQ-UHFFFAOYSA-N
Compound name
ethyl 1-(2-hydroxy-3-phenylsulfanylpropyl)-4-phenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.13986 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.14714 192.4
[M+Na]+ 404.12908 198.0
[M-H]- 380.13258 199.4
[M+NH4]+ 399.17368 204.1
[M+K]+ 420.10302 192.4
[M+H-H2O]+ 364.13712 183.6
[M+HCOO]- 426.13806 207.4
[M+CH3COO]- 440.15371 213.8
[M+Na-2H]- 402.11453 189.5
[M]+ 381.13931 196.5
[M]- 381.14041 196.5
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.