CID 68783570

1181691-47-3

Structural Information

Molecular Formula
C17H24BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CN(CC3)C(=O)C)C=C2
InChI
InChI=1S/C17H24BNO3/c1-12(20)19-9-8-13-10-15(7-6-14(13)11-19)18-21-16(2,3)17(4,5)22-18/h6-7,10H,8-9,11H2,1-5H3
InChIKey
XTTFZLZMAAKELK-UHFFFAOYSA-N
Compound name
1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

301.18494 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.19222 169.4
[M+Na]+ 324.17416 181.3
[M+NH4]+ 319.21876 179.9
[M+K]+ 340.14810 174.1
[M-H]- 300.17766 174.9
[M+Na-2H]- 322.15961 175.1
[M]+ 301.18439 173.0
[M]- 301.18549 173.0
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