| SpectraBase Spectrum ID |
5XeUyfMExPs |
| Name |
Nicotinic acid |
| CAS Registry Number |
59-67-6 |
| Classification |
Pharmaceutical drug, antipellagra agent |
| Comments |
Spectrum verified by crosschecking against external libraries (four reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
123.032028403 u |
| Formula |
C6H5NO2 |
| InChI |
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) |
| InChIKey |
PVNIIMVLHYAWGP-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
123.111 g/mol |
| Nominal Mass |
123 u |
| Quality |
1000 |
| Retention Index |
962 |
| SMILES |
OC(C1=CC=CN=C1)=O |
| SPLASH |
splash10-0kor-9700000000-4c8fedf3c4515e323318 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Niacin
Vitamin B3
pyridine-3-carboxylic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_019630 |
