Spectrum KO000545 for Cimetidine

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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/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
AQIXAKUUQRKLND-UHFFFAOYSA-N
C10H16N6S
252.115715512
N#CNC(=NC)NCCSCC=1NC=NC1C

Mass Spectral Metadata

NameValue
KO000545
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 C208
252.11572
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
negative
0.8466608778076008
0.33008873073639117
251
[M-H]-
432.02992828692476 ppm
-0.10843951200001811 Da