| SpectraBase Spectrum ID |
4oXEELG67dd |
| Name |
(6S,6ar,8as)-6-Chloranyl-2,4-dimethyl-5,6,6A,8A-tetrahydrocyclobuta[F]quinazoline-1,3-dione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
252.066555365 u |
| Formula |
C12H13ClN2O2 |
| InChI |
InChI=1S/C12H13ClN2O2/c1-14-9-5-8(13)6-3-4-7(6)10(9)11(16)15(2)12(14)17/h3-4,6-8H,5H2,1-2H3/t6-,7+,8+/m1/s1 |
| InChIKey |
QKGDUFMFMCRWFT-CSMHCCOUSA-N |
| Molecular Weight |
252.701 g/mol |
| SMILES |
C1=2C(N(C)C(N(C2C[C@@]([C@]2([C@@]1(C=C2)[H])[H])(Cl)[H])C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.801531 |
![(6S,6aR,8aS)-6-chloranyl-2,4-dimethyl-5,6,6a,8a-tetrahydrocyclobuta[f]quinazoline-1,3-dione](/api/spectrum/4oXEELG67dd/structure.png?h=300&w=458 "(6S,6aR,8aS)-6-chloranyl-2,4-dimethyl-5,6,6a,8a-tetrahydrocyclobuta[f]quinazoline-1,3-dione")
