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
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 |
Literature stripe
Patent stripe
No patent data available for this compound.