CID 22506610

70799-12-1

Structural Information

Molecular Formula

C₉H₁₄BNO₂

SMILES

B(C1=CC=C(C=C1)CN(C)C)(O)O

InChI

InChI=1S/C9H14BNO2/c1-11(2)7-8-3-5-9(6-4-8)10(12)13/h3-6,12-13H,7H2,1-2H3

InChIKey

LRWRYAVXFZBFRJ-UHFFFAOYSA-N

Compound name

[4-[(dimethylamino)methyl]phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 285
Patents: 179.11176 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]+	180.11904	138.2
[M+Na]+	202.10098	144.3
[M-H]-	178.10448	140.6
[M+NH4]+	197.14558	157.3
[M+K]+	218.07492	143.3
[M+H-H2O]+	162.10902	132.3
[M+HCOO]-	224.10996	160.5
[M+CH3COO]-	238.12561	182.9
[M+Na-2H]-	200.08643	142.6
[M]+	179.11121	137.7
[M]-	179.11231	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe