3A,4-Trans-3A,9A-cis-6-chloro-4-(nitromethyl)-2,3,3A,9A-tetrahydro-4H-furo-[2.3-B]-chromene

SpectraBase Compound ID	CdnwHKE1GEj
InChI	InChI=1S/C12H12ClNO4/c13-7-1-2-11-9(5-7)10(6-14(15)16)8-3-4-17-12(8)18-11/h1-2,5,8,10,12H,3-4,6H2/t8-,10-,12+/m1/s1
InChIKey	DEAAGGKAQUQSKQ-UISBYWKRSA-N Google Search
Mol Weight	269.68 g/mol
Molecular Formula	C12H12ClNO4
Exact Mass	269.045486 g/mol

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SpectraBase Spectrum ID	L1yqPrr3wVN
Name	3A,4-Trans-3A,9A-cis-6-chloro-4-(nitromethyl)-2,3,3A,9A-tetrahydro-4H-furo-[2.3-B]-chromene
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	269.045485566 u
Formula	C12H12ClNO4
InChI	InChI=1S/C12H12ClNO4/c13-7-1-2-11-9(5-7)10(6-14(15)16)8-3-4-17-12(8)18-11/h1-2,5,8,10,12H,3-4,6H2/t8-,10-,12+/m1/s1
InChIKey	DEAAGGKAQUQSKQ-UISBYWKRSA-N
SMILES	C=1(Cl)C=C2[C@@]([C@]3(CCO[C@]3(OC2=CC1)[H])[H])(CN(=O)=O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.803815