CID 3128849
330208-59-8
Structural Information
- Molecular Formula
- C21H20ClN3O3
- SMILES
- CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])C(=O)C1)C
- InChI
- InChI=1S/C21H20ClN3O3/c1-21(2)10-16-19(18(26)11-21)20(24-15-6-4-3-5-14(15)23-16)12-7-8-13(22)17(9-12)25(27)28/h3-9,20,23-24H,10-11H2,1-2H3
- InChIKey
- IZXCKXPPSFREQV-UHFFFAOYSA-N
- Compound name
- 6-(4-chloro-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 398.12660 | 195.7 |
[M+Na]+ | 420.10854 | 202.8 |
[M-H]- | 396.11204 | 199.6 |
[M+NH4]+ | 415.15314 | 206.3 |
[M+K]+ | 436.08248 | 195.7 |
[M+H-H2O]+ | 380.11658 | 190.9 |
[M+HCOO]- | 442.11752 | 203.9 |
[M+CH3COO]- | 456.13317 | 212.7 |
[M+Na-2H]- | 418.09399 | 199.8 |
[M]+ | 397.11877 | 189.4 |
[M]- | 397.11987 | 189.4 |
Literature stripe
Patent stripe
No patent data available for this compound.