CID 6479422
1-isopropylsulfonyl-6-[(z)-1-(4-methylsulfinylphenyl)but-1-en-3-ynyl]benzimidazol-2-amine
Structural Information
- Molecular Formula
- C21H21N3O3S2
- SMILES
- CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C\C#C)/C3=CC=C(C=C3)S(=O)C)N=C1N
- InChI
- InChI=1S/C21H21N3O3S2/c1-5-6-18(15-7-10-17(11-8-15)28(4)25)16-9-12-19-20(13-16)24(21(22)23-19)29(26,27)14(2)3/h1,6-14H,2-4H3,(H2,22,23)/b18-6-
- InChIKey
- LNHGNHMKNIEIFV-FXBPXSCXSA-N
- Compound name
- 6-[(Z)-1-(4-methylsulfinylphenyl)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]+ | 428.10973 | 216.8 |
[M+Na]+ | 450.09167 | 227.5 |
[M-H]- | 426.09517 | 219.5 |
[M+NH4]+ | 445.13627 | 225.6 |
[M+K]+ | 466.06561 | 219.6 |
[M+H-H2O]+ | 410.09971 | 203.4 |
[M+HCOO]- | 472.10065 | 219.4 |
[M+CH3COO]- | 486.11630 | 229.3 |
[M+Na-2H]- | 448.07712 | 211.9 |
[M]+ | 427.10190 | 215.4 |
[M]- | 427.10300 | 215.4 |
Literature stripe
Patent stripe
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