CID 6448458
Vufb 17,749
Structural Information
- Molecular Formula
- C20H21NO2S
- SMILES
- CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=C1C=C(C=C3)C(=O)O
- InChI
- InChI=1S/C20H21NO2S/c1-21(2)11-5-8-17-16-7-4-3-6-15(16)13-24-19-10-9-14(20(22)23)12-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23)/b17-8+
- InChIKey
- ZZGLZNOFBAPQON-CAOOACKPSA-N
- Compound name
- (11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 340.13658 | 178.2 |
[M+Na]+ | 362.11852 | 182.6 |
[M-H]- | 338.12202 | 184.0 |
[M+NH4]+ | 357.16312 | 193.1 |
[M+K]+ | 378.09246 | 182.6 |
[M+H-H2O]+ | 322.12656 | 173.0 |
[M+HCOO]- | 384.12750 | 191.5 |
[M+CH3COO]- | 398.14315 | 215.0 |
[M+Na-2H]- | 360.10397 | 179.6 |
[M]+ | 339.12875 | 177.8 |
[M]- | 339.12985 | 177.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.