Spectrum CCMSLIB00005720663 for 3-DEHYDROSHIKIMATE

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
439774
2922-42-1
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
C7H8O5
172.03717335599998
O=C(O)C1=CC(=O)C(O)C(O)C1
SLWWJZMPHJJOPH-PHDIDXHHSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
172.037
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
1.889647020943238
0.8206632739405668
171.029
[M-H]-
5.246806097187334 ppm
-8.973559999958525E-4 Da