CID 3078093

B 1525

Structural Information

Molecular Formula

C₂₂H₃₃N₃O₃S

SMILES

CCCCCOC1=CC=CC=C1N2CCN(CC2)CC(COC3=C(N=CS3)C)O

InChI

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

InChIKey

RBJOATQQXSLTAU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	201.3
[M+Na]+	442.213488	204.5
[M-H]-	418.216994	204.5
[M+NH4]+	437.258093	208.8
[M+K]+	458.187428	199.3
[M+H-H2O]+	402.221530	190.9
[M+HCOO]-	464.222471	210.3
[M+CH3COO]-	478.238121	221.8
[M+Na-2H]-	440.198936	196.2
[M]+	419.22372142	203.9
[M]-	419.22481858	203.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.