Spectrum FiehnHILIC000619 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
M + 0
4.645884
positive
HCD (NCE 20-30-40%)
744
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.3842309879391563
0.7317864772008901
332.1204
[M+H]+
3.724287939025738 ppm
-0.0012369120000244038 Da