CID 5474

Tilisolol

Structural Information

Molecular Formula
C17H24N2O3
SMILES
CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O
InChI
InChI=1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3
InChIKey
TWVUMMQUXMYOOH-UHFFFAOYSA-N
Compound name
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

11063
Patents

304.17868 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.18596 173.3
[M+Na]+ 327.16790 180.2
[M-H]- 303.17140 175.1
[M+NH4]+ 322.21250 187.5
[M+K]+ 343.14184 176.9
[M+H-H2O]+ 287.17594 166.0
[M+HCOO]- 349.17688 191.3
[M+CH3COO]- 363.19253 207.5
[M+Na-2H]- 325.15335 178.0
[M]+ 304.17813 176.3
[M]- 304.17923 176.3
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