CID 11971429
1h-1,4-diazepine, hexahydro-1-benzoyl-4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)-
Structural Information
- Molecular Formula
- C19H18ClF3N2O3S
- SMILES
- C1CN(CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F)C(=O)C3=CC=CC=C3
- InChI
- InChI=1S/C19H18ClF3N2O3S/c20-17-8-7-15(13-16(17)19(21,22)23)29(27,28)25-10-4-9-24(11-12-25)18(26)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2
- InChIKey
- UMWDSEXQIIZMOH-UHFFFAOYSA-N
- Compound name
- [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 447.07515 | 191.3 |
[M+Na]+ | 469.05709 | 197.5 |
[M-H]- | 445.06059 | 195.0 |
[M+NH4]+ | 464.10169 | 198.2 |
[M+K]+ | 485.03103 | 196.5 |
[M+H-H2O]+ | 429.06513 | 179.9 |
[M+HCOO]- | 491.06607 | 193.4 |
[M+CH3COO]- | 505.08172 | 221.4 |
[M+Na-2H]- | 467.04254 | 190.9 |
[M]+ | 446.06732 | 186.2 |
[M]- | 446.06842 | 186.2 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.