Spectrum CCMSLIB00000478527 for Heptelidic acid chlorohydrin_130129

Rating: (*)★(*)★(*)★(*)★(*)☆

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
172547-74-9
C15H21ClO5
316.107751452
O=C(O)C1=CC2C(C(=O)OC1)C(O)(CCl)CCC2C(C)C
InChI=1S/C15H21ClO5/c1-8(2)10-3-4-15(20,7-16)12-11(10)5-9(13(17)18)6-21-14(12)19/h5,8,10-12,20H,3-4,6-7H2,1-2H3,(H,17,18)/t10-,11-,12-,15-/m1/s1
BJGUEPXNQKBVBW-RTWAVKEYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Isolated
qToF
316.108
1
P2_C7_conc_GE7_01_2425.mzXML
GNPS-LIBRARY
Luzzatto, Cichewicz, tal_lk
positive
4.109611333157321
0.8292483344135241
317.115
[M+H]+
2.2750484839676632 ppm
-7.214519999934055E-4 Da