CID 38353

Tiprenolol

Structural Information

Molecular Formula
C13H21NO2S
SMILES
CC(C)NCC(COC1=CC=CC=C1SC)O
InChI
InChI=1S/C13H21NO2S/c1-10(2)14-8-11(15)9-16-12-6-4-5-7-13(12)17-3/h4-7,10-11,14-15H,8-9H2,1-3H3
InChIKey
CSUNLSYSEQIDMO-UHFFFAOYSA-N
Compound name
1-(2-methylsulfanylphenoxy)-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

883
Patents

255.1293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13658 159.5
[M+Na]+ 278.11852 164.0
[M-H]- 254.12202 161.2
[M+NH4]+ 273.16312 175.9
[M+K]+ 294.09246 161.0
[M+H-H2O]+ 238.12656 152.7
[M+HCOO]- 300.12750 175.1
[M+CH3COO]- 314.14315 196.3
[M+Na-2H]- 276.10397 159.3
[M]+ 255.12875 162.2
[M]- 255.12985 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe