Spectrum CCMSLIB00005720756 for ANILINE-2-SULFONIC ACID

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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
88-21-1
InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
C6H7NO3S
173.014664084
O=S(=O)(O)C=1C=CC=CC1N
ZMCHBSMFKQYNKA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
173.015
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
1.5000359755937294
0.3815113170607132
172.007
[M-H]-
2.2562105031068116 ppm
-3.8808400000789334E-4 Da