CID 46856416

1313399-38-0

Structural Information

Molecular Formula

C₁₅H₂₀BNO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CN(C3=O)C)C=C2

InChI

InChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-6-10-9-17(5)13(18)12(10)8-11/h6-8H,9H2,1-5H3

InChIKey

VBWYOZWWAKZWKG-UHFFFAOYSA-N

Compound name

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 273.15363 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	274.16091	157.0
[M+Na]+	296.14285	168.0
[M-H]-	272.14635	165.7
[M+NH4]+	291.18745	178.8
[M+K]+	312.11679	167.0
[M+H-H2O]+	256.15089	152.9
[M+HCOO]-	318.15183	175.5
[M+CH3COO]-	332.16748	199.5
[M+Na-2H]-	294.12830	159.9
[M]+	273.15308	161.0
[M]-	273.15418	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe