| SpectraBase Spectrum ID |
GdnwI2QYigE |
| Name |
(Trans)-[7S,8R]-dihydroxy-9R,10S-epoxy-7,8,9,10-tetrahydro-2-fluorobenzo[A]pyrene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.084872439 u |
| Formula |
C20H13FO3 |
| InChI |
InChI=1S/C20H13FO3/c21-11-5-8-1-2-10-7-13-16(19-20(24-19)18(23)17(13)22)12-4-3-9(6-11)14(8)15(10)12/h1-7,17-20,22-23H/t17-,18+,19-,20+/m0/s1 |
| InChIKey |
MEEQHLUIOYCILK-ZGXWSNOMSA-N |
| Molecular Weight |
320.319 g/mol |
| SMILES |
[C@]12([C@](C3=C4C5=C6C(C=C(C=C6C=C4)F)=CC=C5C=C3[C@@]([C@]2(O)[H])(O)[H])(O1)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.801411 |
![(trans)-[7S,8R]-Dihydroxy-9R,10S-epoxy-7,8,9,10-tetrahydro-2-fluorobenzo[a]pyrene](/api/spectrum/GdnwI2QYigE/structure.png?h=300&w=458 "(trans)-[7S,8R]-Dihydroxy-9R,10S-epoxy-7,8,9,10-tetrahydro-2-fluorobenzo[a]pyrene")
