CID 988666
42076-12-0
Structural Information
- Molecular Formula
- C18H20N2O2S2
- SMILES
- CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=CC=C3
- InChI
- InChI=1S/C18H20N2O2S2/c1-2-22-17(21)15-13-10-6-7-11-14(13)24-16(15)20-18(23)19-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,19,20,23)
- InChIKey
- LLGKQAVFOOLYNJ-UHFFFAOYSA-N
- Compound name
- ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 361.10390 | 181.0 |
[M+Na]+ | 383.08584 | 185.7 |
[M-H]- | 359.08934 | 187.1 |
[M+NH4]+ | 378.13044 | 196.4 |
[M+K]+ | 399.05978 | 179.8 |
[M+H-H2O]+ | 343.09388 | 174.4 |
[M+HCOO]- | 405.09482 | 191.9 |
[M+CH3COO]- | 419.11047 | 214.4 |
[M+Na-2H]- | 381.07129 | 180.5 |
[M]+ | 360.09607 | 181.5 |
[M]- | 360.09717 | 181.5 |