CID 118990607

2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2h)-one

Structural Information

Molecular Formula
C16H20BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=CN(C3=O)C
InChI
InChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-6-11-8-9-18(5)14(19)13(11)10-12/h6-10H,1-5H3
InChIKey
MLDLJOPKDWCADF-UHFFFAOYSA-N
Compound name
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

285.15363 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.16091 160.4
[M+Na]+ 308.14285 172.3
[M-H]- 284.14635 169.4
[M+NH4]+ 303.18745 180.0
[M+K]+ 324.11679 171.0
[M+H-H2O]+ 268.15089 154.3
[M+HCOO]- 330.15183 179.3
[M+CH3COO]- 344.16748 174.3
[M+Na-2H]- 306.12830 166.0
[M]+ 285.15308 165.4
[M]- 285.15418 165.4
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