PubChemLite - Timolol (C13H24N4O3S)

Structural Information

Molecular Formula

C₁₃H₂₄N₄O₃S

SMILES

CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O

InChI

InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1

InChIKey

BLJRIMJGRPQVNF-JTQLQIEISA-N

Compound name

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

Related CIDs

2D Structure

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]+	317.16420	173.2
[M+Na]+	339.14614	180.0
[M+NH4]+	334.19074	178.2
[M+K]+	355.12008	177.2
[M-H]-	315.14964	174.1
[M+Na-2H]-	337.13159	175.2
[M]+	316.15637	174.4
[M]-	316.15747	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.16420

173.2

[M+Na]+

339.14614

180.0

[M+NH4]+

334.19074

178.2

[M+K]+

355.12008

177.2

[M-H]-

315.14964

174.1

[M+Na-2H]-

337.13159

175.2

[M]+

316.15637

174.4

[M]-

316.15747

174.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Timolol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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