CID 2773308

3-(tert-butyl)-5-methylbenzeneboronic acid

Structural Information

Molecular Formula

C₁₁H₁₇BO₂

SMILES

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

InChI

InChI=1S/C11H17BO2/c1-8-5-9(11(2,3)4)7-10(6-8)12(13)14/h5-7,13-14H,1-4H3

InChIKey

XWWPIVKWAIMBMU-UHFFFAOYSA-N

Compound name

(3-tert-butyl-5-methylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 192.13216 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]+	193.13944	142.2
[M+Na]+	215.12138	149.8
[M-H]-	191.12488	143.7
[M+NH4]+	210.16598	161.3
[M+K]+	231.09532	147.5
[M+H-H2O]+	175.12942	137.8
[M+HCOO]-	237.13036	160.9
[M+CH3COO]-	251.14601	181.5
[M+Na-2H]-	213.10683	146.3
[M]+	192.13161	142.0
[M]-	192.13271	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe