CID 2756768

4-n-boc-amino-3-methoxy-phenylboronic acid

Structural Information

Molecular Formula

C₁₂H₁₈BNO₅

SMILES

B(C1=CC(=C(C=C1)NC(=O)OC(C)(C)C)OC)(O)O

InChI

InChI=1S/C12H18BNO5/c1-12(2,3)19-11(15)14-9-6-5-8(13(16)17)7-10(9)18-4/h5-7,16-17H,1-4H3,(H,14,15)

InChIKey

PAWJDEHKEKNFAN-UHFFFAOYSA-N

Compound name

[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 267.1278 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]+	268.135076	158.9
[M+Na]+	290.117018	164.8
[M-H]-	266.120524	160.1
[M+NH4]+	285.161623	174.1
[M+K]+	306.090958	164.1
[M+H-H2O]+	250.125060	153.1
[M+HCOO]-	312.126001	178.0
[M+CH3COO]-	326.141651	194.8
[M+Na-2H]-	288.102466	161.8
[M]+	267.12725142	161.0
[M]-	267.12834858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe