CID 16729269
Chembl244080
Structural Information
- Molecular Formula
- C18H17N7O3S2
- SMILES
- C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC#N)CC3=CSC(=N3)NCCC(=O)O
- InChI
- InChI=1S/C18H17N7O3S2/c19-7-9-29-18-23-22-14(25(18)24-16(28)12-4-2-1-3-5-12)10-13-11-30-17(21-13)20-8-6-15(26)27/h1-5,11H,6,8-10H2,(H,20,21)(H,24,28)(H,26,27)
- InChIKey
- FDDOKWKRYTUZJI-UHFFFAOYSA-N
- Compound name
- 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 444.09072 | 202.9 |
[M+Na]+ | 466.07266 | 211.6 |
[M-H]- | 442.07616 | 205.5 |
[M+NH4]+ | 461.11726 | 208.6 |
[M+K]+ | 482.04660 | 205.9 |
[M+H-H2O]+ | 426.08070 | 187.0 |
[M+HCOO]- | 488.08164 | 210.7 |
[M+CH3COO]- | 502.09729 | 208.6 |
[M+Na-2H]- | 464.05811 | 200.1 |
[M]+ | 443.08289 | 202.2 |
[M]- | 443.08399 | 202.2 |
Literature stripe
Patent stripe
No patent data available for this compound.