Metabolite 6-chloro-5-(2-piperazin-1-yl-ethyl)-1,3-dihydro-indol-2-one

Name

6-chloro-5-(2-piperazin-1-yl-ethyl)-1,3-dihydro-indol-2-one

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

J8Q2SF4XUL

CAS number

Not Available

Weight

Average: 279.77
Monoisotopic: 279.1138399

Chemical Formula

C₁₄H₁₈ClN₃O

InChI Key

LLNIWWGUWKFGLE-UHFFFAOYSA-N

InChI

InChI=1S/C14H18ClN3O/c15-12-9-13-11(8-14(19)17-13)7-10(12)1-4-18-5-2-16-3-6-18/h7,9,16H,1-6,8H2,(H,17,19)

IUPAC Name

6-chloro-5-[2-(piperazin-1-yl)ethyl]-2,3-dihydro-1H-indol-2-one

SMILES

ClC1=C(CCN2CCNCC2)C=C2CC(=O)NC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0490000000-9fb57a6e2b64494cf699
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1090000000-bf4ed585248e6798fa55
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-0490000000-f5e6d33a0197b42e425a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1190000000-252942218c5e64bc974d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-3900000000-ae36c89fbd7d8d22a0e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9240000000-3c8090280a99878c33b0

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.16171	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.51973	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.61287	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties