Spectrum KO001694 for Phthalate

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
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
XNGIFLGASWRNHJ-UHFFFAOYSA-N
C8H6O4
166.026608672
O=C(O)C=1C=CC=CC1C(=O)O

Mass Spectral Metadata

NameValue
KO001694
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID P080
166.02661
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
negative
1.3975007946601203
0.6720558220315138
165
[M-H]-
117.1677090910221 ppm
-0.019332672000018647 Da