Spectrum MoNA016654 for ACMET

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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
XUYPXLNMDZIRQH-LURJTMIESA-N
C7H13NO3S
191.061614276
O=C(O)C(N=C(O)C)CCSC
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

Mass Spectral Metadata

NameValue
C7H13NO3S
-1
2.11145
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
3.1749115998532385
0.8549481584912082
192.0673
[M+H]+
11.893102053351544 ppm
-0.002284276000011687 Da