Dataset
![molecular Image]()
electron ionisation mass spectrometry (EI-MS)
Chemical Info
| InChI | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 |
|---|---|
| SMILES | C[C@@H]1CCC(=C(C)C)C(=O)C1 |
| InChI Key | NZGWDASTMWDZIW-MRVPVSSYSA-N |
| Molecular Formula | C10H16O |
| Exact Mass | 152.233 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/NZGWDASTMWDZIW-MRVPVSSYSA-N/CHMO0000480 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/NZGWDASTMWDZIW-MRVPVSSYSA-N/CHMO0000480 |
| Version | |
| Author | Dieter Sicker |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T00:57:19.129629 |
| MetadataModified | 2024-09-08T00:57:19.129635 |
| MetadataPublished | 2023-05-11 |
| Field | Value |
|---|---|
| Measurement Technique | electron ionisation mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 35596 | ChEBI |
| C09893 | KEGG Ligand |
| J3.216F | Nikkaji |
| HY-N1500 | MedChemExpress |
| PULEGONE | rxnorm |
| 60000061 | NMRShiftDB |
| LMPR0102090025 | LipidMaps |
| DTXSID2025975 | EPA CompTox Dashboard |
| MCULE-1921650357 | Mcule |
| CHEMBL2924219 | ChEMBL |
| MCULE-3385582028 | Mcule |
| SCHEMBL38305 | SureChEMBL |
| 35596 | Rhea |
| HMDB0035604 | Human Metabolome Database |
| CB3448348 | ChemicalBook |
| 8370 | Brenda |
| 144314 | Brenda |
| 8701 | Brenda |
| ZINC000005735752 | ZINC |
| MTBLC35596 | Metabolights |
| 502632 | eMolecules |
| 14916152 | PubChem: Thomson Pharma |
| 442495 | PubChem |
| 4LF2673R3G | FDA SRS |
| PD085564 | ProbesDrugs |
| The data in this table is sourced from UniChem at EBI. | |