CID 21955677

6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one

Structural Information

Molecular Formula
C15H20BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=O)NCC3
InChI
InChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-5-6-12-10(9-11)7-8-17-13(12)18/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKey
PNZDKWGVPHBMRZ-UHFFFAOYSA-N
Compound name
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

273.15363 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.16091 160.1
[M+Na]+ 296.14285 169.1
[M-H]- 272.14635 166.7
[M+NH4]+ 291.18745 179.0
[M+K]+ 312.11679 167.4
[M+H-H2O]+ 256.15089 154.3
[M+HCOO]- 318.15183 174.9
[M+CH3COO]- 332.16748 172.3
[M+Na-2H]- 294.12830 164.5
[M]+ 273.15308 159.7
[M]- 273.15418 159.7
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