Spectrum FiehnHILIC002887 for Nizatidine

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
SGXXNSQHWDMGGP-IZZDOVSWSA-N
C12H21N5O2S2
331.11366691200004
O=N(=O)C=C(NC)NCCSCC=1N=C(SC1)CN(C)C
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+

Mass Spectral Metadata

NameValue
MS2
M + 0
729
15 eV
negative
4.667583
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.2972629693765627
0.5904098209884785
330.1062
[M-H]-
0.5783350935259703 ppm
-1.9091200005050268E-4 Da