CID 6479421
1-isopropylsulfonyl-6-[(z)-1-(4-methylsulfonylphenyl)but-1-en-3-ynyl]benzimidazol-2-amine
Structural Information
- Molecular Formula
- C21H21N3O4S2
- SMILES
- CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C\C#C)/C3=CC=C(C=C3)S(=O)(=O)C)N=C1N
- InChI
- InChI=1S/C21H21N3O4S2/c1-5-6-18(15-7-10-17(11-8-15)29(4,25)26)16-9-12-19-20(13-16)24(21(22)23-19)30(27,28)14(2)3/h1,6-14H,2-4H3,(H2,22,23)/b18-6-
- InChIKey
- YEIKFFDTASNZLO-FXBPXSCXSA-N
- Compound name
- 6-[(Z)-1-(4-methylsulfonylphenyl)but-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 444.10463 | 224.7 |
[M+Na]+ | 466.08657 | 235.5 |
[M-H]- | 442.09007 | 227.4 |
[M+NH4]+ | 461.13117 | 232.7 |
[M+K]+ | 482.06051 | 228.0 |
[M+H-H2O]+ | 426.09461 | 211.5 |
[M+HCOO]- | 488.09555 | 227.1 |
[M+CH3COO]- | 502.11120 | 230.2 |
[M+Na-2H]- | 464.07202 | 221.6 |
[M]+ | 443.09680 | 223.7 |
[M]- | 443.09790 | 223.7 |
Literature stripe
Patent stripe
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