CID 3078099

B 1562

Structural Information

Molecular Formula

C₂₂H₃₃N₃O₃S

SMILES

CC1=C(SC=N1)OCC(CN2CCN(CC2)C3=CC=CC=C3OCC(C)(C)C)O

InChI

InChI=1S/C22H33N3O3S/c1-17-21(29-16-23-17)27-14-18(26)13-24-9-11-25(12-10-24)19-7-5-6-8-20(19)28-15-22(2,3)4/h5-8,16,18,26H,9-15H2,1-4H3

InChIKey

CXFPZQXBPFKEOQ-UHFFFAOYSA-N

Compound name

1-[4-[2-(2,2-dimethylpropoxy)phenyl]piperazin-1-yl]-3-[(4-methyl-1,3-thiazol-5-yl)oxy]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 419.22427 Da
Monoisotopic Mass: 4.4
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]+	420.231546	203.2
[M+Na]+	442.213488	206.8
[M-H]-	418.216994	206.8
[M+NH4]+	437.258093	210.9
[M+K]+	458.187428	202.2
[M+H-H2O]+	402.221530	193.6
[M+HCOO]-	464.222471	210.6
[M+CH3COO]-	478.238121	221.8
[M+Na-2H]-	440.198936	199.1
[M]+	419.22372142	205.3
[M]-	419.22481858	205.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe