Spectrum PT104680 for (S)-(+)-2-(anilinomethyl)pyrrolidine

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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
Pyrrolidine
176.26
C11H16N2
176.131348512
C=1C=CC(=CC1)NCC2NCCC2
InChI=1S/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2/t11-/m0/s1
MCHWKJRTMPIHRA-NSHDSACASA-N

Mass Spectral Metadata

NameValue
PT104680
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M+H]+
MS2
positive
0.3492914173117313
0.5039209955807122
177.13914
[M+H]+
1.0077501787061867 ppm
-1.785119999908602E-4 Da