Spectrum KO000967 for p-Hydroxybenzoate

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/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
FJKROLUGYXJWQN-UHFFFAOYSA-N
C7H6O3
138.03169405199998
O=C(O)C1=CC=C(O)C=C1

Mass Spectral Metadata

NameValue
KO000967
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 H005
138.03169
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
1.4135004195278764
0.5356080762875838
137
[M-H]-
178.23395620428653 ppm
-0.024418051999987256 Da