CID 3563615

4-bromo-1-butylboronic acid catechol ester

Structural Information

Molecular Formula

C₁₀H₁₂BBrO₂

SMILES

B1(OC2=CC=CC=C2O1)CCCCBr

InChI

InChI=1S/C10H12BBrO2/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2

InChIKey

OCRCQJNMXARNMQ-UHFFFAOYSA-N

Compound name

2-(4-bromobutyl)-1,3,2-benzodioxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 254.01137 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]+	255.01865	151.5
[M+Na]+	277.00059	162.6
[M-H]-	253.00409	159.4
[M+NH4]+	272.04519	172.6
[M+K]+	292.97453	154.3
[M+H-H2O]+	237.00863	152.3
[M+HCOO]-	299.00957	170.9
[M+CH3COO]-	313.02522	189.7
[M+Na-2H]-	274.98604	159.8
[M]+	254.01082	173.0
[M]-	254.01192	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe