CID 2760587

3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Structural Information

Molecular Formula

C₁₃H₁₈BNO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)N

InChI

InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H2,15,16)

InChIKey

BPKIPHYWHVOWMS-UHFFFAOYSA-N

Compound name

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 139
Patents: 247.13797 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]+	248.145246	152.6
[M+Na]+	270.127188	161.1
[M-H]-	246.130694	160.9
[M+NH4]+	265.171793	172.9
[M+K]+	286.101128	161.4
[M+H-H2O]+	230.135230	148.2
[M+HCOO]-	292.136171	173.3
[M+CH3COO]-	306.151821	195.5
[M+Na-2H]-	268.112636	157.1
[M]+	247.13742142	154.2
[M]-	247.13851858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe