CID 3542
84477-87-2
Structural Information
- Molecular Formula
- C14H17N3O2S
- SMILES
- CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3
- InChI
- InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
- InChIKey
- BDVFVCGFMNCYPV-UHFFFAOYSA-N
- Compound name
- 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 292.11144 | 166.1 |
[M+Na]+ | 314.09338 | 173.6 |
[M-H]- | 290.09688 | 167.7 |
[M+NH4]+ | 309.13798 | 178.1 |
[M+K]+ | 330.06732 | 167.7 |
[M+H-H2O]+ | 274.10142 | 157.6 |
[M+HCOO]- | 336.10236 | 174.8 |
[M+CH3COO]- | 350.11801 | 175.3 |
[M+Na-2H]- | 312.07883 | 170.6 |
[M]+ | 291.10361 | 163.4 |
[M]- | 291.10471 | 163.4 |