CID 18047

Toliprolol

Structural Information

Molecular Formula
C13H21NO2
SMILES
CC1=CC(=CC=C1)OCC(CNC(C)C)O
InChI
InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3
InChIKey
NXQMNKUGGYNLBY-UHFFFAOYSA-N
Compound name
1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

2517
Patents

223.15723 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.16451 154.0
[M+Na]+ 246.14645 158.7
[M-H]- 222.14995 155.8
[M+NH4]+ 241.19105 171.3
[M+K]+ 262.12039 156.9
[M+H-H2O]+ 206.15449 147.5
[M+HCOO]- 268.15543 175.2
[M+CH3COO]- 282.17108 192.6
[M+Na-2H]- 244.13190 156.5
[M]+ 223.15668 154.7
[M]- 223.15778 154.7
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