CID 3858202
2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-(4-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one
Structural Information
- Molecular Formula
- C24H18BrClN2O2S2
- SMILES
- C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)C5=CC=C(C=C5)Br
- InChI
- InChI=1S/C24H18BrClN2O2S2/c25-15-7-5-14(6-8-15)19(29)13-31-24-27-22-21(18-3-1-2-4-20(18)32-22)23(30)28(24)17-11-9-16(26)10-12-17/h5-12H,1-4,13H2
- InChIKey
- ZSUQKEBPGTYWNV-UHFFFAOYSA-N
- Compound name
- 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 544.97542 | 199.9 |
[M+Na]+ | 566.95736 | 214.4 |
[M-H]- | 542.96086 | 211.5 |
[M+NH4]+ | 562.00196 | 212.9 |
[M+K]+ | 582.93130 | 199.7 |
[M+H-H2O]+ | 526.96540 | 200.6 |
[M+HCOO]- | 588.96634 | 203.3 |
[M+CH3COO]- | 602.98199 | 211.2 |
[M+Na-2H]- | 564.94281 | 201.7 |
[M]+ | 543.96759 | 225.0 |
[M]- | 543.96869 | 225.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.