CID 12296653

Isotimolol

Structural Information

Molecular Formula

C₁₃H₂₄N₄O₃S

SMILES

CC(C)(C)NCC(CO)OC1=NSN=C1N2CCOCC2

InChI

InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(9-18)20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3

InChIKey

MAMSPDKEMJALRZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 316.15692 Da
Monoisotopic Mass: 1.8
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]+	317.164196	173.9
[M+Na]+	339.146138	177.7
[M-H]-	315.149644	175.1
[M+NH4]+	334.190743	184.1
[M+K]+	355.120078	176.3
[M+H-H2O]+	299.154180	165.6
[M+HCOO]-	361.155121	183.1
[M+CH3COO]-	375.170771	202.2
[M+Na-2H]-	337.131586	174.2
[M]+	316.15637142	174.4
[M]-	316.15746858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe