Spectrum MoNA037597 for SERTRALINE

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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
VGKDLMBJGBXTGI-SJCJKPOMSA-N
C17H17Cl2N
305.07380490400004
ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C17H17Cl2N
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.255598036255965
0.5714472927379026
306.0810809
[M+H]+
2.267386138286818 ppm
-6.940040000245062E-4 Da