Spectrum MoNA024024 for ANILINE-2-SULFONATE

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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
InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
ZMCHBSMFKQYNKA-UHFFFAOYSA-N
C6H7NO3S
173.014664084
O=S(=O)(O)C=1C=CC=CC1N

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C6H7NO3S
173.0
173.01467
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
1.623099495285295
0.4494977550172893
174.02196999999998
[M+H]+
3.816092876213291 ppm
-6.640840000216031E-4 Da