CID 68811

Soquinolol

Structural Information

Molecular Formula
C17H26N2O3
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1CCN(C2)C=O)O
InChI
InChI=1S/C17H26N2O3/c1-17(2,3)18-9-14(21)11-22-16-6-4-5-13-10-19(12-20)8-7-15(13)16/h4-6,12,14,18,21H,7-11H2,1-3H3
InChIKey
GMJHUSJLZXFFQJ-UHFFFAOYSA-N
Compound name
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

403
Patents

306.19434 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.201616 174.7
[M+Na]+ 329.183558 178.8
[M-H]- 305.187064 175.4
[M+NH4]+ 324.228163 188.4
[M+K]+ 345.157498 175.7
[M+H-H2O]+ 289.191600 167.3
[M+HCOO]- 351.192541 189.9
[M+CH3COO]- 365.208191 206.9
[M+Na-2H]- 327.169006 178.4
[M]+ 306.19379142 174.5
[M]- 306.19488858 174.5
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