CID 207633
1-piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, propanoate (ester), (z)-2-butenedioate (1:2)
Structural Information
- Molecular Formula
- C25H32N2O2S2
- SMILES
- CCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC
- InChI
- InChI=1S/C25H32N2O2S2/c1-3-25(28)29-16-6-11-26-12-14-27(15-13-26)22-17-19-7-4-5-8-23(19)31-24-10-9-20(30-2)18-21(22)24/h4-5,7-10,18,22H,3,6,11-17H2,1-2H3
- InChIKey
- RYKVAIBJZCEJPT-UHFFFAOYSA-N
- Compound name
- 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 457.19780 | 208.0 |
[M+Na]+ | 479.17974 | 210.1 |
[M-H]- | 455.18324 | 211.7 |
[M+NH4]+ | 474.22434 | 215.8 |
[M+K]+ | 495.15368 | 207.8 |
[M+H-H2O]+ | 439.18778 | 199.5 |
[M+HCOO]- | 501.18872 | 209.5 |
[M+CH3COO]- | 515.20437 | 212.9 |
[M+Na-2H]- | 477.16519 | 205.3 |
[M]+ | 456.18997 | 206.5 |
[M]- | 456.19107 | 206.5 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.