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

8
Patents

301.18494 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.19222 168.4
[M+Na]+ 324.17416 176.6
[M-H]- 300.17766 176.0
[M+NH4]+ 319.21876 186.8
[M+K]+ 340.14810 176.0
[M+H-H2O]+ 284.18220 162.3
[M+HCOO]- 346.18314 183.0
[M+CH3COO]- 360.19879 204.7
[M+Na-2H]- 322.15961 171.0
[M]+ 301.18439 169.7
[M]- 301.18549 169.7
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