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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16420 173.9
[M+Na]+ 339.14614 177.7
[M-H]- 315.14964 175.1
[M+NH4]+ 334.19074 184.1
[M+K]+ 355.12008 176.3
[M+H-H2O]+ 299.15418 165.6
[M+HCOO]- 361.15512 183.1
[M+CH3COO]- 375.17077 202.2
[M+Na-2H]- 337.13159 174.2
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe