Metabolite 2,3-dichlorophenylpiperazine

Name

2,3-dichlorophenylpiperazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

891W3EV0B1

CAS number

Not Available

Weight

Average: 231.12
Monoisotopic: 230.0377538

Chemical Formula

C₁₀H₁₂Cl₂N₂

InChI Key

UDQMXYJSNNCRAS-UHFFFAOYSA-N

InChI

InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2

IUPAC Name

1-(2,3-dichlorophenyl)piperazine

SMILES

[H]C1=C([H])C(N2C([H])([H])C([H])([H])NC([H])([H])C2([H])[H])=C(Cl)C(Cl)=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-44d86c2400b25368c3e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-4ae6a3c55d2a6d81575d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9130000000-3711083a68617b84ec33
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-88ef95bf46257f66f068
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9100000000-e8b452ad5ee2e538ba8a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-4920000000-d2276e23eeb803def774

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	156.69054	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.8057	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.19537	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties