CID 43954
62206-20-6
Structural Information
- Molecular Formula
- C25H21BrClN2O2
- SMILES
- COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=CC(=C4)Cl)N=C(C3)C5=CC=C(C=C5)Br)OC
- InChI
- InChI=1S/C25H21BrClN2O2/c1-30-23-11-16-9-10-29-14-22(15-3-5-17(26)6-4-15)28-21-8-7-18(27)12-20(21)25(29)19(16)13-24(23)31-2/h3-8,11-13H,9-10,14H2,1-2H3/q+1
- InChIKey
- DCNCTQDKOBHUPN-UHFFFAOYSA-N
- Compound name
- 6-(4-bromophenyl)-2-chloro-12,13-dimethoxy-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 496.05478 | 216.8 |
[M+Na]+ | 518.03672 | 229.2 |
[M-H]- | 494.04022 | 226.6 |
[M+NH4]+ | 513.08132 | 228.7 |
[M+K]+ | 534.01066 | 215.4 |
[M+H-H2O]+ | 478.04476 | 216.0 |
[M+HCOO]- | 540.04570 | 225.6 |
[M+CH3COO]- | 554.06135 | 226.4 |
[M+Na-2H]- | 516.02217 | 222.7 |
[M]+ | 495.04695 | 235.7 |
[M]- | 495.04805 | 235.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.