CID 54498257

Ns00116883

Structural Information

Molecular Formula

C₁₃H₂₄N₄O₄S

SMILES

CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O

InChI

InChI=1S/C13H24N4O4S/c1-13(2,3)14-6-9(18)8-21-12-11(15-22-16-12)17-4-5-20-10(19)7-17/h9-10,14,18-19H,4-8H2,1-3H3

InChIKey

YAQBXZZIPUGCRU-UHFFFAOYSA-N

Compound name

4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,5-thiadiazol-3-yl]morpholin-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 332.15182 Da
Monoisotopic Mass: 1.3
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]+	333.159096	176.9
[M+Na]+	355.141038	180.8
[M-H]-	331.144544	177.1
[M+NH4]+	350.185643	185.9
[M+K]+	371.114978	179.2
[M+H-H2O]+	315.149080	169.1
[M+HCOO]-	377.150021	184.8
[M+CH3COO]-	391.165671	203.4
[M+Na-2H]-	353.126486	176.6
[M]+	332.15127142	177.4
[M]-	332.15236858	177.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.