CID 4110088
Bu 4-((((1-(benzoylamino)-2,2,2-trichloroethyl)amino)carbothioyl)amino)benzoate
Structural Information
- Molecular Formula
- C21H22Cl3N3O3S
- SMILES
- CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=CC=C2
- InChI
- InChI=1S/C21H22Cl3N3O3S/c1-2-3-13-30-18(29)15-9-11-16(12-10-15)25-20(31)27-19(21(22,23)24)26-17(28)14-7-5-4-6-8-14/h4-12,19H,2-3,13H2,1H3,(H,26,28)(H2,25,27,31)
- InChIKey
- UNCSVAPMPNCVMB-UHFFFAOYSA-N
- Compound name
- butyl 4-[(1-benzamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 502.05202 | 209.6 |
[M+Na]+ | 524.03396 | 212.4 |
[M-H]- | 500.03746 | 214.0 |
[M+NH4]+ | 519.07856 | 217.5 |
[M+K]+ | 540.00790 | 205.8 |
[M+H-H2O]+ | 484.04200 | 204.1 |
[M+HCOO]- | 546.04294 | 211.1 |
[M+CH3COO]- | 560.05859 | 237.9 |
[M+Na-2H]- | 522.01941 | 208.1 |
[M]+ | 501.04419 | 214.9 |
[M]- | 501.04529 | 214.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.