Spectrum KO003553 for 2-Methylmercaptobenzothiazole

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/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
UTBVIMLZIRIFFR-UHFFFAOYSA-N
C8H7NS2
181.001991224
N1=C(SC=2C=CC=CC12)SC

Mass Spectral Metadata

NameValue
KO003553
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 M150
181.00199
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
positive
0.8346299266659696
0.2887621373914467
182
[M+H]+
54.73199999996823 ppm
-0.009961223999994218 Da