CID 11291932
4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2h)-one
Structural Information
- Molecular Formula
- C21H21FN4O2
- SMILES
- C1CNCCN(C1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
- InChI
- InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
- InChIKey
- HGEPGGJUGUMFHT-UHFFFAOYSA-N
- Compound name
- 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 381.17214 | 192.0 |
[M+Na]+ | 403.15408 | 197.6 |
[M-H]- | 379.15758 | 194.1 |
[M+NH4]+ | 398.19868 | 197.0 |
[M+K]+ | 419.12802 | 193.9 |
[M+H-H2O]+ | 363.16212 | 179.0 |
[M+HCOO]- | 425.16306 | 200.9 |
[M+CH3COO]- | 439.17871 | 197.9 |
[M+Na-2H]- | 401.13953 | 193.1 |
[M]+ | 380.16431 | 182.5 |
[M]- | 380.16541 | 182.5 |