CID 21955792

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C15H18BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=O)NC=C3
InChI
InChI=1S/C15H18BNO3/c1-14(2)15(3,4)20-16(19-14)11-5-6-12-10(9-11)7-8-17-13(12)18/h5-9H,1-4H3,(H,17,18)
InChIKey
ZGNSYBSEZVIFNK-UHFFFAOYSA-N
Compound name
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

271.13797 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14525 157.7
[M+Na]+ 294.12719 168.7
[M-H]- 270.13069 165.1
[M+NH4]+ 289.17179 176.9
[M+K]+ 310.10113 166.8
[M+H-H2O]+ 254.13523 151.8
[M+HCOO]- 316.13617 175.5
[M+CH3COO]- 330.15182 171.0
[M+Na-2H]- 292.11264 164.0
[M]+ 271.13742 160.2
[M]- 271.13852 160.2
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