CID 3080239
127739-89-3
Structural Information
- Molecular Formula
- C25H24ClN6O
- SMILES
- C1CN(CCN1CC(=O)N2N=C(N=[N+]2C3=CC(=CC=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5
- InChI
- InChI=1S/C25H24ClN6O/c26-21-10-7-13-23(18-21)31-27-25(20-8-3-1-4-9-20)28-32(31)24(33)19-29-14-16-30(17-15-29)22-11-5-2-6-12-22/h1-13,18H,14-17,19H2/q+1
- InChIKey
- RHWXYAFJYGJDGH-UHFFFAOYSA-N
- Compound name
- 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 460.17728 | 214.1 |
[M+Na]+ | 482.15922 | 219.2 |
[M-H]- | 458.16272 | 220.7 |
[M+NH4]+ | 477.20382 | 214.6 |
[M+K]+ | 498.13316 | 204.4 |
[M+H-H2O]+ | 442.16726 | 199.8 |
[M+HCOO]- | 504.16820 | 220.0 |
[M+CH3COO]- | 518.18385 | 218.7 |
[M+Na-2H]- | 480.14467 | 214.7 |
[M]+ | 459.16945 | 210.2 |
[M]- | 459.17055 | 210.2 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.