CID 44429497
Chembl394126
Structural Information
- Molecular Formula
- C17H16ClN9O5S2
- SMILES
- C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC(=O)NN)CC3=CSC(=N3)NC(=O)CCl
- InChI
- InChI=1S/C17H16ClN9O5S2/c18-6-13(28)21-16-20-10(7-33-16)5-12-23-24-17(34-8-14(29)22-19)26(12)25-15(30)9-2-1-3-11(4-9)27(31)32/h1-4,7H,5-6,8,19H2,(H,22,29)(H,25,30)(H,20,21,28)
- InChIKey
- DJKWLJCOWWUBRA-UHFFFAOYSA-N
- Compound name
- N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]-3-nitrobenzamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 526.04768 | 205.0 |
[M+Na]+ | 548.02962 | 208.2 |
[M-H]- | 524.03312 | 210.9 |
[M+NH4]+ | 543.07422 | 207.8 |
[M+K]+ | 564.00356 | 198.4 |
[M+H-H2O]+ | 508.03766 | 200.6 |
[M+HCOO]- | 570.03860 | 214.8 |
[M+CH3COO]- | 584.05425 | 237.3 |
[M+Na-2H]- | 546.01507 | 208.7 |
[M]+ | 525.03985 | 207.2 |
[M]- | 525.04095 | 207.2 |
Literature stripe
Patent stripe
No patent data available for this compound.