CID 59716915

501944-79-2

Structural Information

Molecular Formula

C₁₅H₁₈BNO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=NC=CO3

InChI

InChI=1S/C15H18BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-5-11(6-8-12)13-17-9-10-18-13/h5-10H,1-4H3

InChIKey

BPBJCLGGUPENKL-UHFFFAOYSA-N

Compound name

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 271.13797 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]+	272.145246	155.7
[M+Na]+	294.127188	165.7
[M-H]-	270.130694	167.2
[M+NH4]+	289.171793	174.5
[M+K]+	310.101128	166.5
[M+H-H2O]+	254.135230	150.6
[M+HCOO]-	316.136171	176.3
[M+CH3COO]-	330.151821	170.0
[M+Na-2H]-	292.112636	160.6
[M]+	271.13742142	160.4
[M]-	271.13851858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe