CID 16729261
Chembl396526
Structural Information
- Molecular Formula
- C16H16N6O3S2
- SMILES
- C1=CC=C(C=C1)C(=O)NN2C(=NNC2=S)CC3=CSC(=N3)NCCC(=O)O
- InChI
- InChI=1S/C16H16N6O3S2/c23-13(24)6-7-17-15-18-11(9-27-15)8-12-19-20-16(26)22(12)21-14(25)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)(H,20,26)(H,21,25)(H,23,24)
- InChIKey
- YGGKROFTECYMOY-UHFFFAOYSA-N
- Compound name
- 3-[[4-[(4-benzamido-5-sulfanylidene-1H-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]+ | 405.07982 | 186.7 |
[M+Na]+ | 427.06176 | 195.4 |
[M-H]- | 403.06526 | 190.7 |
[M+NH4]+ | 422.10636 | 195.0 |
[M+K]+ | 443.03570 | 187.7 |
[M+H-H2O]+ | 387.06980 | 179.2 |
[M+HCOO]- | 449.07074 | 198.0 |
[M+CH3COO]- | 463.08639 | 195.1 |
[M+Na-2H]- | 425.04721 | 185.1 |
[M]+ | 404.07199 | 189.7 |
[M]- | 404.07309 | 189.7 |
Literature stripe
Patent stripe
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