CID 57950577

944805-83-8

Structural Information

Molecular Formula

C₁₄H₁₉BN₂O₃

SMILES

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

InChI

InChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)17(5)12(18)16-10/h6-8H,1-5H3,(H,16,18)

InChIKey

WKNNSOFMCNKQNB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 274.14886 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]+	275.156136	156.0
[M+Na]+	297.138078	169.0
[M-H]-	273.141584	163.0
[M+NH4]+	292.182683	176.0
[M+K]+	313.112018	167.0
[M+H-H2O]+	257.146120	151.1
[M+HCOO]-	319.147061	175.0
[M+CH3COO]-	333.162711	170.1
[M+Na-2H]-	295.123526	160.4
[M]+	274.14831142	161.3
[M]-	274.14940858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe