CID 11646959
Chembl381286
Structural Information
- Molecular Formula
- C18H18N6O3S
- SMILES
- CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])C
- InChI
- InChI=1S/C18H18N6O3S/c1-11-7-12(2)17(13(3)8-11)23-18(20-21-22-23)28-10-16(25)19-14-5-4-6-15(9-14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
- InChIKey
- ATLZPMUUJRAXLP-UHFFFAOYSA-N
- Compound name
- N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 399.12340 | 191.2 |
[M+Na]+ | 421.10534 | 198.5 |
[M-H]- | 397.10884 | 197.3 |
[M+NH4]+ | 416.14994 | 198.1 |
[M+K]+ | 437.07928 | 188.2 |
[M+H-H2O]+ | 381.11338 | 185.0 |
[M+HCOO]- | 443.11432 | 207.3 |
[M+CH3COO]- | 457.12997 | 217.6 |
[M+Na-2H]- | 419.09079 | 193.4 |
[M]+ | 398.11557 | 192.9 |
[M]- | 398.11667 | 192.9 |
Literature stripe
Patent stripe
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