Spectrum CCMSLIB00000081251 for 3',4',5',6'-tetrahydro-6',6'-dimethyl-spiro[isobenzofuran-1(3H),2'-[2H]pyran]-3-one

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
1143502-33-3
InChI=1S/C14H16O3/c1-13(2)8-5-9-14(17-13)11-7-4-3-6-10(11)12(15)16-14/h3-4,6-7H,5,8-9H2,1-2H3
C14H16O3
232.10994437199997
O=C1OC2(OC(C)(C)CCC2)C=3C=CC=CC13
JYMSPANBDPOHPX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
232.11
1
f.rsilva/q_tof_25_05/gnps_3_4_5_6_tetrahydro_6_6_dimethyl_spiro_isobenzofuran_1_3H_2_2H_pyran_3_one_pos_M_H.mgf;
MS2
GNPS-LIBRARY
rsilva, Niege Furtado, Norberto Lopes
positive
2.3014870039427846
0.6983012501868657
233.115
[M+H]+
12.501863886767497 ppm
-0.002914371999963805 Da