CID 3078055

B 1430

Structural Information

Molecular Formula

C₁₆H₂₁N₃O₂S

SMILES

CC1=C(SC=N1)OCCN2CCN(CC2)C3=CC=CC=C3O

InChI

InChI=1S/C16H21N3O2S/c1-13-16(22-12-17-13)21-11-10-18-6-8-19(9-7-18)14-4-2-3-5-15(14)20/h2-5,12,20H,6-11H2,1H3

InChIKey

BYGJALMSFSOYMD-UHFFFAOYSA-N

Compound name

2-[4-[2-[(4-methyl-1,3-thiazol-5-yl)oxy]ethyl]piperazin-1-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 319.13544 Da
Monoisotopic Mass: 2.9
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]+	320.142716	173.7
[M+Na]+	342.124658	180.5
[M-H]-	318.128164	178.0
[M+NH4]+	337.169263	185.7
[M+K]+	358.098598	175.3
[M+H-H2O]+	302.132700	164.5
[M+HCOO]-	364.133641	185.6
[M+CH3COO]-	378.149291	183.1
[M+Na-2H]-	340.110106	172.1
[M]+	319.13489142	173.6
[M]-	319.13598858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe