CID 16077397

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

Structural Information

Molecular Formula
C22H22F2N2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC(=CC(=C2)F)F)CC3=CC=NC=C3
InChI
InChI=1S/C22H22F2N2O2S/c1-4-28-22(27)19-13-26(12-15-5-7-25-8-6-15)21(20(19)14(2)3)29-18-10-16(23)9-17(24)11-18/h5-11,13-14H,4,12H2,1-3H3
InChIKey
SMZPTSZLVNPUAJ-UHFFFAOYSA-N
Compound name
ethyl 5-(3,5-difluorophenyl)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

416.137 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14428 197.6
[M+Na]+ 439.12622 206.4
[M-H]- 415.12972 202.9
[M+NH4]+ 434.17082 208.0
[M+K]+ 455.10016 199.8
[M+H-H2O]+ 399.13426 186.5
[M+HCOO]- 461.13520 210.3
[M+CH3COO]- 475.15085 225.6
[M+Na-2H]- 437.11167 191.7
[M]+ 416.13645 201.9
[M]- 416.13755 201.9
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.