CID 3088330

1-piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (z)-2-butenedioate (salt), hydrate (1:2:1)

Structural Information

Molecular Formula

C₂₀H₂₅N₃OS

SMILES

C1CN(CCN1CCO)C(=N)CC2=CC=CC=C2SC3=CC=CC=C3

InChI

InChI=1S/C20H25N3OS/c21-20(23-12-10-22(11-13-23)14-15-24)16-17-6-4-5-9-19(17)25-18-7-2-1-3-8-18/h1-9,21,24H,10-16H2

InChIKey

BUEFCTPGBZXIRF-UHFFFAOYSA-N

Compound name

2-[4-[2-(2-phenylsulfanylphenyl)ethanimidoyl]piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.17184 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	356.179116	183.6
[M+Na]+	378.161058	186.8
[M-H]-	354.164564	187.7
[M+NH4]+	373.205663	192.6
[M+K]+	394.134998	179.6
[M+H-H2O]+	338.169100	173.4
[M+HCOO]-	400.170041	194.4
[M+CH3COO]-	414.185691	190.8
[M+Na-2H]-	376.146506	183.5
[M]+	355.17129142	179.4
[M]-	355.17238858	179.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.