CID 59535069

1220696-32-1

Structural Information

Molecular Formula

C₁₄H₁₈BNO₄

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC(=O)N3C

InChI

InChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-11-10(8-9)16(5)12(17)18-11/h6-8H,1-5H3

InChIKey

VXXBZTDHBOGQDX-UHFFFAOYSA-N

Compound name

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 275.13287 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]+	276.140146	153.4
[M+Na]+	298.122088	166.8
[M-H]-	274.125594	163.7
[M+NH4]+	293.166693	174.0
[M+K]+	314.096028	167.3
[M+H-H2O]+	258.130130	149.8
[M+HCOO]-	320.131071	174.3
[M+CH3COO]-	334.146721	168.9
[M+Na-2H]-	296.107536	159.4
[M]+	275.13232142	162.1
[M]-	275.13341858	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe