CID 5271434
Chembl447228
Structural Information
- Molecular Formula
- C23H27N3O2S
- SMILES
- CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C2)N(C(C=C3C)(C)C)C
- InChI
- InChI=1S/C23H27N3O2S/c1-6-28-21(27)16-7-9-17(10-8-16)24-22(29)25-18-11-12-20-19(13-18)15(2)14-23(3,4)26(20)5/h7-14H,6H2,1-5H3,(H2,24,25,29)
- InChIKey
- ZSEKXVQZKGHIJX-UHFFFAOYSA-N
- Compound name
- ethyl 4-[(1,2,2,4-tetramethylquinolin-6-yl)carbamothioylamino]benzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 410.18968 | 198.0 |
[M+Na]+ | 432.17162 | 204.5 |
[M-H]- | 408.17512 | 203.8 |
[M+NH4]+ | 427.21622 | 210.6 |
[M+K]+ | 448.14556 | 198.9 |
[M+H-H2O]+ | 392.17966 | 189.3 |
[M+HCOO]- | 454.18060 | 211.8 |
[M+CH3COO]- | 468.19625 | 230.9 |
[M+Na-2H]- | 430.15707 | 198.6 |
[M]+ | 409.18185 | 201.3 |
[M]- | 409.18295 | 201.3 |